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218780-16-6 molecular structure
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(3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one

ChemBase ID: 305559
Molecular Formular: C15H22O3
Molecular Mass: 250.33338
Monoisotopic Mass: 250.15689456
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)(C1=C(CC2)[C@H](OC1=O)O)C)(C)C
Canonical SMILES:
O=C1O[C@@H](C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O
InChI:
InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h10,12,16H,4-8H2,1-3H3/t10-,12-,15-/m0/s1
InChIKey:
QQRBWENXGSIZJM-WBIUFABUSA-N

Cite this record

CBID:305559 http://www.chembase.cn/molecule-305559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one
IUPAC Traditional name
(3S,5aS,9aS)-3-hydroxy-6,6,9a-trimethyl-3H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-1-one
Synonyms
12-Hydroxyisodrimenin
12-Hydroxydrim-8-en-11,12-olide
CAS Number
218780-16-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02100
Data Source Data ID Price
BioBioPha
BBP02100 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.6174345  H Acceptors
H Donor LogD (pH = 5.5) 3.1232774 
LogD (pH = 7.4) 3.1232514  Log P 3.123278 
Molar Refractivity 68.312 cm3 Polarizability 27.317253 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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