(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C32H32O9 — CID 98885081

About (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 98885081) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 98885081
• Molecular Formula: C32H32O9
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.20
• IUPAC Name: (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1
• InChI: InChI=1S/C32H32O9/c1-2-3-4-5-6-7-14-39-20-11-8-18(9-12-20)21-16-26(36)40-25-17-24(35)28-29(37)30(38)31(41-32(28)27(21)25)19-10-13-22(33)23(34)15-19/h8-13,15,17,21,33-35,38H,2-7,14,16H2,1H3/t21-/m1/s1
• InChIKey: QBHFNFLBWWPGKN-OAQYLSRUSA-N
• XLogP: 6.46
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	6.46
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': 'Aliphatic_long_chain', '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 (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 98885081) is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

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

The canonical SMILES for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1.

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

The InChIKey is QBHFNFLBWWPGKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32O9/c1-2-3-4-5-6-7-14-39-20-11-8-18(9-12-20)21-16-26(36)40-25-17-24(35)28-29(37)30(38)31(41-32(28)27(21)25)19-10-13-22(33)23(34)15-19/h8-13,15,17,21,33-35,38H,2-7,14,16H2,1H3/t21-/m1/s1.

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

(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 560.60 g/mol, XLogP of 6.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(4-octoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 98885081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).