methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate

C26H18O8 — CID 99989995

IUPACmethyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1
InChIInChI=1S/C26H18O8/c1-32-26(31)15-4-2-13(3-5-15)17-10-22(30)33-21-12-19(29)24-18(28)11-20(34-25(24)23(17)21)14-6-8-16(27)9-7-14/h2-9,11-12,17,27,29H,10H2,1H3/t17-/m1/s1
InChIKeyKXGWHUPEBWJYEJ-QGZVFWFLSA-N
MW458.42 g/mol
LogP4.10
Rot. Bonds3

About methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate

methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate (PubChem CID 99989995) has the molecular formula C26H18O8 and a molecular weight of 458.42 g/mol. Its IUPAC name is methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
PubChem CID99989995
Molecular FormulaC26H18O8
Molecular Weight458.42 g/mol
Exact Mass458.10
IUPAC Namemethyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1
InChIInChI=1S/C26H18O8/c1-32-26(31)15-4-2-13(3-5-15)17-10-22(30)33-21-12-19(29)24-18(28)11-20(34-25(24)23(17)21)14-6-8-16(27)9-7-14/h2-9,11-12,17,27,29H,10H2,1H3/t17-/m1/s1
InChIKeyKXGWHUPEBWJYEJ-QGZVFWFLSA-N
XLogP4.10
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate with MolForge

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Related Compounds

(10S)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99997272
methyl 4-(5-methoxy-4,8-dioxo-2-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl)benzoate
CID 71827106
5-hydroxy-10-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637265
10-(1,3-benzodioxol-5-yl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91638077
4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid
CID 97425507
(10R)-10-(2,4-dimethoxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99985971
(10S)-10-(2,3-dimethoxyphenyl)-5-hydroxy-2-(4-hydroxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99995119
(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424630
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 99986406
5-hydroxy-2-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91637527
(10R)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424900
(10S)-5-hydroxy-10-(3-hydroxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate?
The IUPAC name of methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate (CID 99989995) is methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate.
What is the SMILES notation for methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate?
The canonical SMILES for methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1.
What is the InChIKey of methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate?
The InChIKey is KXGWHUPEBWJYEJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H18O8/c1-32-26(31)15-4-2-13(3-5-15)17-10-22(30)33-21-12-19(29)24-18(28)11-20(34-25(24)23(17)21)14-6-8-16(27)9-7-14/h2-9,11-12,17,27,29H,10H2,1H3/t17-/m1/s1.
What are the key properties of methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate?
methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate has a molecular weight of 458.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(10R)-5-hydroxy-2-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate is sourced from PubChem (CID 99989995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).