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

C30H26O11 — CID 125122517

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

methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate (PubChem CID 125122517) has the molecular formula C30H26O11 and a molecular weight of 562.53 g/mol. Its IUPAC name is methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate
• PubChem CID: 125122517
• Molecular Formula: C30H26O11
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.15
• IUPAC Name: methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate
• SMILES: COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1OC
• InChI: InChI=1S/C30H26O11/c1-35-20-7-6-16(9-22(20)37-3)18-13-40-30-27-17(11-25(32)41-24(27)12-19(31)28(30)29(18)34)15-5-8-21(36-2)23(10-15)39-14-26(33)38-4/h5-10,12-13,17,31H,11,14H2,1-4H3/t17-/m0/s1
• InChIKey: LCSZHCGFIHACRA-KRWDZBQOSA-N
• XLogP: 4.18
• TPSA: 139.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate (CID 125122517) is methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate.

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

The canonical SMILES for methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate is COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)ccc1OC.

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

The InChIKey is LCSZHCGFIHACRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H26O11/c1-35-20-7-6-16(9-22(20)37-3)18-13-40-30-27-17(11-25(32)41-24(27)12-19(31)28(30)29(18)34)15-5-8-21(36-2)23(10-15)39-14-26(33)38-4/h5-10,12-13,17,31H,11,14H2,1-4H3/t17-/m0/s1.

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

methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate has a molecular weight of 562.53 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 125122517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).