2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

C30H22O12 — CID 161181332

IUPAC2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C15H12O6.C15H10O6/c2*16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H;1-6,16-18,20H/t14-,15+;/m0./s1
InChIKeyUSMOFVBOXZMVKU-LDXVYITESA-N
MW574.49 g/mol
LogP3.76
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one

2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one (PubChem CID 161181332) has the molecular formula C30H22O12 and a molecular weight of 574.49 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID161181332
Molecular FormulaC30H22O12
Molecular Weight574.49 g/mol
Exact Mass574.11
IUPAC Name2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIInChI=1S/C15H12O6.C15H10O6/c2*16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H;1-6,16-18,20H/t14-,15+;/m0./s1
InChIKeyUSMOFVBOXZMVKU-LDXVYITESA-N
XLogP3.76
TPSA218.35 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 53.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
CID 36690361
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,6,7-trihydroxy-2,3-dihydrochromen-4-one
CID 54603556
(2S,3S)-2-(3,4-dihydroxyphenyl)-3,7,8-trihydroxy-2,3-dihydrochromen-4-one
CID 163083456
2-(2,3-dihydroxyphenyl)-3,7-dihydroxychromen-4-one
CID 153409103
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-nitrosochromen-4-one
CID 137100206
2-[2-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4,5-trihydroxyphenyl]-3,7-dihydroxychromen-4-one
CID 163184579
(2S,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-2,3-dihydrochromen-5-olate
CID 25200369
(2S,3S)-3,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162936201
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one
CID 131752847
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 161247477
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 10295490

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one (CID 161181332) is 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one is O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
The InChIKey is USMOFVBOXZMVKU-LDXVYITESA-N. The full InChI is InChI=1S/C15H12O6.C15H10O6/c2*16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H;1-6,16-18,20H/t14-,15+;/m0./s1.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one?
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 574.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 161181332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).