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31076-39-8 | 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-6-methyl-, (2R,3R)-
CAS No: 31076-39-8 Catalog No: AG00321R MDL No:MFCD23103613
Product Description
Catalog Number:
AG00321R
Chemical Name:
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,5,7-trihydroxy-6-methyl-, (2R,3R)-
CAS Number:
31076-39-8
Molecular Formula:
C16H14O7
Molecular Weight:
318.2782
MDL Number:
MFCD23103613
IUPAC Name:
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one
InChI:
InChI=1S/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m0/s1
InChI Key:
KPCWWZLBHGSXPW-JKSUJKDBSA-N
SMILES:
Oc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C
Properties
Complexity:
456
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
318.074g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
318.281g/mol
Monoisotopic Mass:
318.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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