2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

C21H20O12 — CID 162903024

IUPAC2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3(O)OC(CO)C(O)C(O)C3O)c(O)c12
InChIInChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(31,33-14)16-11(26)5-13-15(18(16)28)10(25)4-12(32-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-20,22-24,26-31H,6H2
InChIKeyBKFRKPSWSFWSKV-UHFFFAOYSA-N
MW464.38 g/mol
LogP-1.10
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (PubChem CID 162903024) has the molecular formula C21H20O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID162903024
Molecular FormulaC21H20O12
Molecular Weight464.38 g/mol
Exact Mass464.10
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3(O)OC(CO)C(O)C(O)C3O)c(O)c12
InChIInChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(31,33-14)16-11(26)5-13-15(18(16)28)10(25)4-12(32-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-20,22-24,26-31H,6H2
InChIKeyBKFRKPSWSFWSKV-UHFFFAOYSA-N
XLogP-1.10
TPSA221.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500464.38
LogP ≤ 5-1.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 5488685
6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 74977563
6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 163104503
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]chromen-4-one
CID 162904038
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162920209
6-[(2S,3R,4R,5S,6R)-6-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 157009872
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13093776
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,5,6-trihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
CID 162801595
6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 162952090
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163014046
7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975042
7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one
CID 162975041

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (CID 162903024) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3(O)OC(CO)C(O)C(O)C3O)c(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
The InChIKey is BKFRKPSWSFWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(31,33-14)16-11(26)5-13-15(18(16)28)10(25)4-12(32-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-20,22-24,26-31H,6H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one?
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one has a molecular weight of 464.38 g/mol, XLogP of -1.10, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one is sourced from PubChem (CID 162903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).