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(2R)-6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one
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ChemBase ID:
210297
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Molecular Formular:
C20H20O5
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Molecular Mass:
340.3698
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Monoisotopic Mass:
340.13107374
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SMILES and InChIs
SMILES:
c12C(=O)C[C@@H](Oc1ccc(c2)OC)c1cc2c(OCCCCO2)cc1
Canonical SMILES:
COc1ccc2c(c1)C(=O)C[C@@H](O2)c1ccc2c(c1)OCCCCO2
InChI:
InChI=1S/C20H20O5/c1-22-14-5-7-17-15(11-14)16(21)12-19(25-17)13-4-6-18-20(10-13)24-9-3-2-8-23-18/h4-7,10-11,19H,2-3,8-9,12H2,1H3/t19-/m1/s1
InChIKey:
FGZBMDCBGUEIFT-LJQANCHMSA-N
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Cite this record
CBID:210297 http://www.chembase.cn/molecule-210297.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-3,4-dihydro-2H-1-benzopyran-4-one
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IUPAC Traditional name
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(2R)-6-methoxy-2-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-2,3-dihydro-1-benzopyran-4-one
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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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14.248232
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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3.0285876
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LogD (pH = 7.4)
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3.0285876
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Log P
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3.0285876
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Molar Refractivity
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92.2777 cm3
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Polarizability
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35.958107 Å3
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Polar Surface Area
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53.99 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
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent