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83324-51-0 molecular structure
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4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

ChemBase ID: 304736
Molecular Formular: C20H30O2
Molecular Mass: 302.451
Monoisotopic Mass: 302.2245802
SMILES and InChIs

SMILES:
C1CC([C@H]2[C@](C1)([C@H](C(=C)CC2)CCC1=CC(=O)OC1)C)(C)C
Canonical SMILES:
O=C1OCC(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI:
InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15-12-18(21)22-13-15/h12,16-17H,1,5-11,13H2,2-4H3/t16-,17-,20+/m0/s1
InChIKey:
RUXYUBRFOACSMM-ABSDTBQOSA-N

Cite this record

CBID:304736 http://www.chembase.cn/molecule-304736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
IUPAC Traditional name
4-{2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one
Synonyms
8(17),13-Labdadien-15,16-olide
CAS Number
83324-51-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00995
Data Source Data ID Price
BioBioPha
BBP00995 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.470906  H Acceptors
H Donor LogD (pH = 5.5) 5.0920043 
LogD (pH = 7.4) 4.830019  Log P 5.096618 
Molar Refractivity 90.2037 cm3 Polarizability 35.67235 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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