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(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
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ChemBase ID:
119658
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Molecular Formular:
C14H18O4
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Molecular Mass:
250.29032
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Monoisotopic Mass:
250.12050906
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SMILES and InChIs
SMILES:
c12O[C@](C(=O)O)(CCc1c(c(c(c2C)C)O)C)C
Canonical SMILES:
Cc1c2O[C@@](C)(CCc2c(c(c1C)O)C)C(=O)O
InChI:
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)/t14-/m0/s1
InChIKey:
GLEVLJDDWXEYCO-AWEZNQCLSA-N
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Cite this record
CBID:119658 http://www.chembase.cn/molecule-119658.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carboxylic acid
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IUPAC Traditional name
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(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carboxylic acid
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Synonyms
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(S)-(-)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
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(S)-6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
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(S)-(-)-6-羟基-2,5,7,8-四甲基色满-2-羧酸
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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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3.765816
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.9242159
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LogD (pH = 7.4)
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0.38146302
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Log P
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3.659436
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Molar Refractivity
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68.0795 cm3
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Polarizability
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25.91723 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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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
391921
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Packaging 1, 5 g in glass bottle Application A chroman possessing the chiral center of α-tocopherol.1 |
PATENTS
PATENTS
PubChem Patent
Google Patent