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

C32H24O10 — CID 125122728

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

methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate (PubChem CID 125122728) has the molecular formula C32H24O10 and a molecular weight of 568.53 g/mol. Its IUPAC name is methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate
• PubChem CID: 125122728
• Molecular Formula: C32H24O10
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.14
• IUPAC Name: methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)o2)cc1
• InChI: InChI=1S/C32H24O10/c1-37-24-9-8-18(12-25(24)38-2)20-15-40-31-28-19(13-27(34)42-26(28)14-21(33)29(31)30(20)35)23-11-10-22(41-23)16-4-6-17(7-5-16)32(36)39-3/h4-12,14-15,19,33H,13H2,1-3H3/t19-/m1/s1
• InChIKey: OBWJXZXWGFDGIU-LJQANCHMSA-N
• XLogP: 5.67
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate (CID 125122728) is methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)o2)cc1.

What is the InChIKey of methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate?

The InChIKey is OBWJXZXWGFDGIU-LJQANCHMSA-N. The full InChI is InChI=1S/C32H24O10/c1-37-24-9-8-18(12-25(24)38-2)20-15-40-31-28-19(13-27(34)42-26(28)14-21(33)29(31)30(20)35)23-11-10-22(41-23)16-4-6-17(7-5-16)32(36)39-3/h4-12,14-15,19,33H,13H2,1-3H3/t19-/m1/s1.

What are the key properties of methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate?

methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate has a molecular weight of 568.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate is sourced from PubChem (CID 125122728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).