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

C27H20O9 — CID 97424210

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

methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (PubChem CID 97424210) has the molecular formula C27H20O9 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• PubChem CID: 97424210
• Molecular Formula: C27H20O9
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.11
• IUPAC Name: methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21
• InChI: InChI=1S/C27H20O9/c1-33-23(31)13-34-20-5-3-2-4-16(20)17-10-22(30)36-21-11-19(29)25-26(32)18(12-35-27(25)24(17)21)14-6-8-15(28)9-7-14/h2-9,11-12,17,28-29H,10,13H2,1H3/t17-/m0/s1
• InChIKey: DBRYXBBNZJPTKV-KRWDZBQOSA-N
• XLogP: 3.86
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate (CID 97424210) is methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21.

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

The InChIKey is DBRYXBBNZJPTKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H20O9/c1-33-23(31)13-34-20-5-3-2-4-16(20)17-10-22(30)36-21-11-19(29)25-26(32)18(12-35-27(25)24(17)21)14-6-8-15(28)9-7-14/h2-9,11-12,17,28-29H,10,13H2,1H3/t17-/m0/s1.

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

methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate has a molecular weight of 488.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(10S)-5-hydroxy-3-(4-hydroxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate is sourced from PubChem (CID 97424210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).