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(1S,2R,3S,4R)-3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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ChemBase ID:
148339
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Molecular Formular:
C10H12O4
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Molecular Mass:
196.19988
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Monoisotopic Mass:
196.07355886
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SMILES and InChIs
SMILES:
COC(=O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)C=C2
Canonical SMILES:
COC(=O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)C2
InChI:
InChI=1S/C10H12O4/c1-14-10(13)8-6-3-2-5(4-6)7(8)9(11)12/h2-3,5-8H,4H2,1H3,(H,11,12)/t5-,6+,7-,8+/m1/s1
InChIKey:
JYZKYCYHXBQTCY-CWKFCGSDSA-N
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Cite this record
CBID:148339 http://www.chembase.cn/molecule-148339.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,3S,4R)-3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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IUPAC Traditional name
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(1S,2R,3S,4R)-3-(methoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
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Synonyms
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mono-Methyl cis-5-norbornene-endo-2,3-dicarboxylate
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顺-5-降冰片烯-内-2,3-二羧酸单甲酯
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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4.151556
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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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-0.8020189
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LogD (pH = 7.4)
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-2.503209
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Log P
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0.56261706
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Molar Refractivity
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48.6655 cm3
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Polarizability
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18.81221 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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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent