(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C25H18O9 — CID 97424630

About (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97424630) has the molecular formula C25H18O9 and a molecular weight of 462.41 g/mol. Its IUPAC name is (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 97424630
• Molecular Formula: C25H18O9
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.10
• IUPAC Name: (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O
• InChI: InChI=1S/C25H18O9/c1-32-20-7-11(2-5-15(20)27)13-8-22(31)33-21-10-18(30)24-17(29)9-19(34-25(24)23(13)21)12-3-4-14(26)16(28)6-12/h2-7,9-10,13,26-28,30H,8H2,1H3/t13-/m0/s1
• InChIKey: YRMLNHXDZAJKMI-ZDUSSCGKSA-N
• XLogP: 3.73
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97424630) is (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O.

What is the InChIKey of (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is YRMLNHXDZAJKMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H18O9/c1-32-20-7-11(2-5-15(20)27)13-8-22(31)33-21-10-18(30)24-17(29)9-19(34-25(24)23(13)21)12-3-4-14(26)16(28)6-12/h2-7,9-10,13,26-28,30H,8H2,1H3/t13-/m0/s1.

What are the key properties of (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 462.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97424630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).