(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C25H18O9 — CID 97489109

IUPAC(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1
InChIInChI=1S/C25H18O9/c1-32-13-5-2-11(3-6-13)14-9-19(29)33-18-10-17(28)21-22(30)23(31)24(34-25(21)20(14)18)12-4-7-15(26)16(27)8-12/h2-8,10,14,26-28,31H,9H2,1H3/t14-/m0/s1
InChIKeyHLXMXCUBPFOGMH-AWEZNQCLSA-N
MW462.41 g/mol
LogP3.73
Rot. Bonds3

About (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97489109) has the molecular formula C25H18O9 and a molecular weight of 462.41 g/mol. Its IUPAC name is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97489109
Molecular FormulaC25H18O9
Molecular Weight462.41 g/mol
Exact Mass462.10
IUPAC Name(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1
InChIInChI=1S/C25H18O9/c1-32-13-5-2-11(3-6-13)14-9-19(29)33-18-10-17(28)21-22(30)23(31)24(34-25(21)20(14)18)12-4-7-15(26)16(27)8-12/h2-8,10,14,26-28,31H,9H2,1H3/t14-/m0/s1
InChIKeyHLXMXCUBPFOGMH-AWEZNQCLSA-N
XLogP3.73
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-(3,4-dihydroxyphenyl)-10-(3,5-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491471
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethoxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488033
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491365
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 98885081
(10R)-2-(3,4-dihydroxyphenyl)-10-(3,4-dimethylphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97489165
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(7-methoxy-2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75356706
2-(3,4-dihydroxyphenyl)-10-(3-ethoxy-4-hydroxyphenyl)-3,5-dihydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75491086
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99984111
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 75492356
2-[4-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 91637040
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97488898
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(3-nitrophenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97487711

Frequently Asked Questions

What is the IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97489109) is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1.
What is the InChIKey of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is HLXMXCUBPFOGMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H18O9/c1-32-13-5-2-11(3-6-13)14-9-19(29)33-18-10-17(28)21-22(30)23(31)24(34-25(21)20(14)18)12-4-7-15(26)16(27)8-12/h2-8,10,14,26-28,31H,9H2,1H3/t14-/m0/s1.
What are the key properties of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 462.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97489109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).