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

C28H22O8 — CID 97045725

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

methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate (PubChem CID 97045725) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
• PubChem CID: 97045725
• Molecular Formula: C28H22O8
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.13
• IUPAC Name: methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate
• SMILES: COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(OC)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1
• InChI: InChI=1S/C28H22O8/c1-32-18-10-8-16(9-11-18)20-14-35-27-24-19(15-4-6-17(7-5-15)28(31)34-3)12-23(29)36-22(24)13-21(33-2)25(27)26(20)30/h4-11,13-14,19H,12H2,1-3H3/t19-/m0/s1
• InChIKey: NABGMXLKHCTHAE-IBGZPJMESA-N
• XLogP: 4.70
• TPSA: 101.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate (CID 97045725) is methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate.

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

The canonical SMILES for methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(OC)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1.

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

The InChIKey is NABGMXLKHCTHAE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H22O8/c1-32-18-10-8-16(9-11-18)20-14-35-27-24-19(15-4-6-17(7-5-15)28(31)34-3)12-23(29)36-22(24)13-21(33-2)25(27)26(20)30/h4-11,13-14,19H,12H2,1-3H3/t19-/m0/s1.

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

methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate has a molecular weight of 486.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(10S)-5-methoxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoate is sourced from PubChem (CID 97045725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).