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3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
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ChemBase ID:
125857
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Molecular Formular:
C20H30O5
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Molecular Mass:
350.4492
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Monoisotopic Mass:
350.20932406
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SMILES and InChIs
SMILES:
OC1COC(=O)/C/1=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(CO)[C@H](O)CC[C@@]12C
Canonical SMILES:
OCC1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/C(O)COC1=O)C
InChI:
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/t14-,15?,16+,17-,19+,20?/m1/s1
InChIKey:
BOJKULTULYSRAS-FKRNGKFSSA-N
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Cite this record
CBID:125857 http://www.chembase.cn/molecule-125857.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
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IUPAC Traditional name
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3-{2-[(1R,4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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Chemspider ID
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Unique Ingredient Identifier
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.477876
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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1.6623217
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LogD (pH = 7.4)
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1.6623213
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Log P
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1.6623217
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Molar Refractivity
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94.9305 cm3
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Polarizability
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37.537582 Å3
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Polar Surface Area
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86.99 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent