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65332-45-8 molecular structure
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4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol

ChemBase ID: 306213
Molecular Formular: C15H14O4
Molecular Mass: 258.26926
Monoisotopic Mass: 258.08920893
SMILES and InChIs

SMILES:
c1(ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O)O
Canonical SMILES:
Oc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O
InChI:
InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2/t10-/m0/s1
InChIKey:
CJZBXHPHEBCWLV-JTQLQIEISA-N

Cite this record

CBID:306213 http://www.chembase.cn/molecule-306213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol
IUPAC Traditional name
4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol
Synonyms
Demethylvestitol
CAS Number
65332-45-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02990
Data Source Data ID Price
BioBioPha
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.328247  H Acceptors
H Donor LogD (pH = 5.5) 2.8880484 
LogD (pH = 7.4) 2.883035  Log P 2.8881125 
Molar Refractivity 70.9411 cm3 Polarizability 27.057825 Å3
Polar Surface Area 69.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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