2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one

C23H24O13 — CID 162816986

IUPAC2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one
SMILESCOc1cc(-c2oc3cc(OCC4OC(O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)cc(O)c1O
InChIInChI=1S/C23H24O13/c1-32-13-4-8(3-11(25)16(13)26)21-22(33-2)18(28)15-10(24)5-9(6-12(15)35-21)34-7-14-17(27)19(29)20(30)23(31)36-14/h3-6,14,17,19-20,23-27,29-31H,7H2,1-2H3
InChIKeyFKEXRGAGSYDVCS-UHFFFAOYSA-N
MW508.43 g/mol
LogP-0.23
Rot. Bonds6

About 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one

2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one (PubChem CID 162816986) has the molecular formula C23H24O13 and a molecular weight of 508.43 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one
PubChem CID162816986
Molecular FormulaC23H24O13
Molecular Weight508.43 g/mol
Exact Mass508.12
IUPAC Name2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one
SMILESCOc1cc(-c2oc3cc(OCC4OC(O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)cc(O)c1O
InChIInChI=1S/C23H24O13/c1-32-13-4-8(3-11(25)16(13)26)21-22(33-2)18(28)15-10(24)5-9(6-12(15)35-21)34-7-14-17(27)19(29)20(30)23(31)36-14/h3-6,14,17,19-20,23-27,29-31H,7H2,1-2H3
InChIKeyFKEXRGAGSYDVCS-UHFFFAOYSA-N
XLogP-0.23
TPSA208.74 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.43
LogP ≤ 5-0.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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

3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736
5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 162916810
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399
2-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 74978437
2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118970566
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162956924
2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162888167
5-hydroxy-3-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14334856
5-hydroxy-3-methoxy-2-phenyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977993
5-hydroxy-3-methoxy-7-(2-morpholin-4-ylethoxy)-2-(3,4,5-trihydroxyphenyl)chromen-4-one;hydrochloride
CID 122182136
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163105437

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one (CID 162816986) is 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one is COc1cc(-c2oc3cc(OCC4OC(O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)cc(O)c1O.
What is the InChIKey of 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one?
The InChIKey is FKEXRGAGSYDVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O13/c1-32-13-4-8(3-11(25)16(13)26)21-22(33-2)18(28)15-10(24)5-9(6-12(15)35-21)34-7-14-17(27)19(29)20(30)23(31)36-14/h3-6,14,17,19-20,23-27,29-31H,7H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one?
2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one has a molecular weight of 508.43 g/mol, XLogP of -0.23, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3-methoxy-7-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]chromen-4-one is sourced from PubChem (CID 162816986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).