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(3Z,6R,7S)-3-butylidene-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
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ChemBase ID:
306130
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Molecular Formular:
C12H16O4
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Molecular Mass:
224.25304
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Monoisotopic Mass:
224.10485899
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SMILES and InChIs
SMILES:
C1[C@H]([C@H](C2=C(C1)/C(=C/CCC)/OC2=O)O)O
Canonical SMILES:
CCC/C=C/1\OC(=O)C2=C1CC[C@H]([C@H]2O)O
InChI:
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11-/m1/s1
InChIKey:
DQNGMIQSXNGHOA-OBEBJBLMSA-N
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Cite this record
CBID:306130 http://www.chembase.cn/molecule-306130.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3Z,6R,7S)-3-butylidene-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
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IUPAC Traditional name
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(3Z,6R,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
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Synonyms
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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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13.228126
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.79120225
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LogD (pH = 7.4)
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0.7912016
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Log P
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0.79120225
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Molar Refractivity
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59.8015 cm3
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Polarizability
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22.930265 Å3
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Polar Surface Area
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66.76 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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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent