4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid

C25H16O9 — CID 97425507

IUPAC4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C25H16O9/c26-15-6-5-13(7-16(15)27)19-9-17(28)23-18(29)10-20-22(24(23)34-19)14(8-21(30)33-20)11-1-3-12(4-2-11)25(31)32/h1-7,9-10,14,26-27,29H,8H2,(H,31,32)/t14-/m0/s1
InChIKeyCOKHQSBELXEBTA-AWEZNQCLSA-N
MW460.39 g/mol
LogP3.72
Rot. Bonds3

About 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid

4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid (PubChem CID 97425507) has the molecular formula C25H16O9 and a molecular weight of 460.39 g/mol. Its IUPAC name is 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid
PubChem CID97425507
Molecular FormulaC25H16O9
Molecular Weight460.39 g/mol
Exact Mass460.08
IUPAC Name4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid
SMILESO=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1
InChIInChI=1S/C25H16O9/c26-15-6-5-13(7-16(15)27)19-9-17(28)23-18(29)10-20-22(24(23)34-19)14(8-21(30)33-20)11-1-3-12(4-2-11)25(31)32/h1-7,9-10,14,26-27,29H,8H2,(H,31,32)/t14-/m0/s1
InChIKeyCOKHQSBELXEBTA-AWEZNQCLSA-N
XLogP3.72
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424630
methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
CID 99989995
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99986406
(10R)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424900
5-hydroxy-10-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637265
(10S)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424899
2-(3,4-dihydroxyphenyl)-10-(2,3-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827011
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91638077
(10R)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-thiophen-3-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99987156
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637654
(10S)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99997272
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-(2,4,5-trimethoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91636912

Frequently Asked Questions

What is the IUPAC name of 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid?
The IUPAC name of 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid (CID 97425507) is 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid.
What is the SMILES notation for 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid?
The canonical SMILES for 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid is O=C1C[C@@H](c2ccc(C(=O)O)cc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1.
What is the InChIKey of 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid?
The InChIKey is COKHQSBELXEBTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H16O9/c26-15-6-5-13(7-16(15)27)19-9-17(28)23-18(29)10-20-22(24(23)34-19)14(8-21(30)33-20)11-1-3-12(4-2-11)25(31)32/h1-7,9-10,14,26-27,29H,8H2,(H,31,32)/t14-/m0/s1.
What are the key properties of 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid?
4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid has a molecular weight of 460.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid is sourced from PubChem (CID 97425507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).