[4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate

C29H24O10 — CID 97045687

About [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate

[4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate (PubChem CID 97045687) has the molecular formula C29H24O10 and a molecular weight of 532.50 g/mol. Its IUPAC name is [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 97045687
• Molecular Formula: C29H24O10
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC(C)=O)c(OC)c2)cc1
• InChI: InChI=1S/C29H24O10/c1-14(30)38-28-22(35-3)9-16(10-23(28)36-4)18-11-24(32)39-21-12-20(31)26-27(33)19(13-37-29(26)25(18)21)15-5-7-17(34-2)8-6-15/h5-10,12-13,18,31H,11H2,1-4H3/t18-/m0/s1
• InChIKey: YKVMYRXASNYIPJ-SFHVURJKSA-N
• XLogP: 4.56
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.56
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 [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate (CID 97045687) is [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c(OC(C)=O)c(OC)c2)cc1.

What is the InChIKey of [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is YKVMYRXASNYIPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24O10/c1-14(30)38-28-22(35-3)9-16(10-23(28)36-4)18-11-24(32)39-21-12-20(31)26-27(33)19(13-37-29(26)25(18)21)15-5-7-17(34-2)8-6-15/h5-10,12-13,18,31H,11H2,1-4H3/t18-/m0/s1.

What are the key properties of [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate?

[4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 532.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 97045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).