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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
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ChemBase ID:
304616
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Molecular Formular:
C20H28O2
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Molecular Mass:
300.43512
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Monoisotopic Mass:
300.20893014
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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
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Cite this record
CBID:304616 http://www.chembase.cn/molecule-304616.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one
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Synonyms
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8(17),11,13-Labdatrien-16,15-olide
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Villosin
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.114396
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H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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4.8868856
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LogD (pH = 7.4)
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4.8868856
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Log P
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4.8868856
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Molar Refractivity
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91.3954 cm3
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Polarizability
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35.434864 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent