4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid

C31H22O9 — CID 125122756

IUPAC4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C31H22O9/c1-36-24-9-7-18(13-26(24)37-2)21-15-38-30-19(29(21)33)8-10-25-28(30)20(14-27(32)40-25)23-12-11-22(39-23)16-3-5-17(6-4-16)31(34)35/h3-13,15,20H,14H2,1-2H3,(H,34,35)/t20-/m0/s1
InChIKeyOQANKTWSGPYURN-FQEVSTJZSA-N
MW538.51 g/mol
LogP5.88
Rot. Bonds6

About 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid

4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid (PubChem CID 125122756) has the molecular formula C31H22O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid
PubChem CID125122756
Molecular FormulaC31H22O9
Molecular Weight538.51 g/mol
Exact Mass538.13
IUPAC Name4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid
SMILESCOc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C31H22O9/c1-36-24-9-7-18(13-26(24)37-2)21-15-38-30-19(29(21)33)8-10-25-28(30)20(14-27(32)40-25)23-12-11-22(39-23)16-3-5-17(6-4-16)31(34)35/h3-13,15,20H,14H2,1-2H3,(H,34,35)/t20-/m0/s1
InChIKeyOQANKTWSGPYURN-FQEVSTJZSA-N
XLogP5.88
TPSA125.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid (CID 125122756) is 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid is COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC.
What is the InChIKey of 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid?
The InChIKey is OQANKTWSGPYURN-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H22O9/c1-36-24-9-7-18(13-26(24)37-2)21-15-38-30-19(29(21)33)8-10-25-28(30)20(14-27(32)40-25)23-12-11-22(39-23)16-3-5-17(6-4-16)31(34)35/h3-13,15,20H,14H2,1-2H3,(H,34,35)/t20-/m0/s1.
What are the key properties of 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid?
4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid has a molecular weight of 538.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(10R)-3-(3,4-dimethoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 125122756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).