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(1S,4aR,5S,8aR)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
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ChemBase ID:
304404
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Molecular Formular:
C22H34O4
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Molecular Mass:
362.50296
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Monoisotopic Mass:
362.24570957
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SMILES and InChIs
SMILES:
C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/COC(=O)C)/C)C)(C(=O)O)C
Canonical SMILES:
C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
InChI:
InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,18-19H,2,6-10,12-14H2,1,3-5H3,(H,24,25)/b15-11+/t18-,19+,21+,22-/m0/s1
InChIKey:
HSANNLXBHKRHSH-LMUCYUMOSA-N
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Cite this record
CBID:304404 http://www.chembase.cn/molecule-304404.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4aR,5S,8aR)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid
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IUPAC Traditional name
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(1S,4aR,5S,8aR)-5-[(3E)-5-(acetyloxy)-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
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Synonyms
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NPD
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Acetylisocupressic acid
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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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4.858442
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.0618396
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LogD (pH = 7.4)
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2.29183
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Log P
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4.7921286
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Molar Refractivity
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102.9225 cm3
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Polarizability
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40.582474 Å3
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Polar Surface Area
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63.6 Å2
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Rotatable Bonds
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7
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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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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent