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160598-92-5 molecular structure
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3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one

ChemBase ID: 304616
Molecular Formular: C20H28O2
Molecular Mass: 300.43512
Monoisotopic Mass: 300.20893014
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)/C=C/C1=CCOC1=O)C)(C)C
Canonical SMILES:
C=C1CC[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C
InChI:
InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
InChIKey:
HVTQZHAAIRBKHO-YSLAMIOMSA-N

Cite this record

CBID:304616 http://www.chembase.cn/molecule-304616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one
Synonyms
8(17),11,13-Labdatrien-16,15-olide
Villosin
CAS Number
160598-92-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00847
Data Source Data ID Price
BioBioPha
BBP00847 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.114396  H Acceptors
H Donor LogD (pH = 5.5) 4.8868856 
LogD (pH = 7.4) 4.8868856  Log P 4.8868856 
Molar Refractivity 91.3954 cm3 Polarizability 35.434864 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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