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2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
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ChemBase ID:
200066
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Molecular Formular:
C23H27NO6
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Molecular Mass:
413.46358
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Monoisotopic Mass:
413.18383759
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCCC)C)cc1c(oc(c1C)C)c2C
Canonical SMILES:
CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
InChI:
InChI=1S/C23H27NO6/c1-6-7-8-18(22(26)27)24-19(25)10-17-12(3)16-9-15-11(2)14(5)29-20(15)13(4)21(16)30-23(17)28/h9,18H,6-8,10H2,1-5H3,(H,24,25)(H,26,27)
InChIKey:
PFWOPTMGKWBPBJ-UHFFFAOYSA-N
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Cite this record
CBID:200066 http://www.chembase.cn/molecule-200066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
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IUPAC Traditional name
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2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic 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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3.5704904
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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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1.9394841
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LogD (pH = 7.4)
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0.5101879
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Log P
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3.8632998
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Molar Refractivity
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111.5507 cm3
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Polarizability
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43.674427 Å3
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Polar Surface Area
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105.84 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
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent