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Home / Natural products / 3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2H-1,3-benzodioxole-5-carboxylate
Naphthoquinones

3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2H-1,3-benzodioxole-5-carboxylate

白鹤灵芝素D

PHY-NP-15110 · Natural product research catalog

Catalog numberPHY-NP-15110
CAS number179461-46-2
Molecular formulaC23H20O7
Molecular weight408.406 g/mol
Chemical classNaphthoquinones
Main reported sourceRhinacanthus nasutus
Purity / assayMin. 98%
Other purity specifications available on inquiry.

Chemical structure

Chemical structure of 3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2H-1,3-benzodioxole-5-carboxylate

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Product information

3-(1-Hydroxy-3,4-dioxo-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl 2H-1,3-benzodioxole-5-carboxylate is listed in the Naphthoquinones section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4
InChIKeyOBJIGRUMXMZJRX-UHFFFAOYSA-N
Subclass / scaffoldNaphthoquinones
PubChem CID465430

Computed properties

Exact mass (Da)408.1209Predicted LogP3.7231
Predicted TPSA (Ų)99.13H-bond donors1
H-bond acceptors7Rotatable bonds5

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification
Ring count4
Aromatic rings2
Fraction Csp³0.261
Synthetic accessibility score2.66
QED score0.594
Lipinski rule violations0
NPClassifier pathwayPolyketides
NPClassifier superclassNaphthalenes
NPClassifier classNaphthoquinones
Parent SMILESCC(C)(COC(=O)c1ccc2c(c1)OCO2)CC1=C(O)c2ccccc2C(=O)C1=O
Parent formulaC23H20O7
Parent molecular weight408.406
Specified stereocenters0
Unspecified stereocenters0

Reported natural occurrence

Main reported sourceRhinacanthus nasutus
Reported source familiesAcanthaceae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references
LOTUS / Wikidata speciesRhinacanthus nasutus[4]
All reported source familiesAcanthaceae[1]
LOTUS species records1
LOTUS reference records4
COCONUT occurrence recordsRhinacanthus Nasutus; Rhinacanthus nasutus
COCONUT organism records2
COCONUT identifierCNP0367580.0

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Documents & specifications

Certificate of analysis (COA)Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)Not yet published
Storage / solubilityProduct-specific conditions to be confirmed
ShippingConfirmed with the quotation

Request applicable documentation and handling information before ordering or use.

From the same chemical class; matching subclass / scaffold shown first. These suggestions are not a calculated structure-similarity assessment.

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