(10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione

C32H32O5 — CID 124873437

About (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione

(10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione (PubChem CID 124873437) has the molecular formula C32H32O5 and a molecular weight of 496.60 g/mol. Its IUPAC name is (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
• PubChem CID: 124873437
• Molecular Formula: C32H32O5
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.22
• IUPAC Name: (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione
• SMILES: CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1
• InChI: InChI=1S/C32H32O5/c1-2-3-4-5-6-10-19-35-24-15-13-23(14-16-24)26-20-29(33)37-28-18-17-25-31(34)27(21-36-32(25)30(26)28)22-11-8-7-9-12-22/h7-9,11-18,21,26H,2-6,10,19-20H2,1H3/t26-/m0/s1
• InChIKey: ACJZIPGOORNNMH-SANMLTNESA-N
• XLogP: 7.64
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The IUPAC name of (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione (CID 124873437) is (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione.

What is the SMILES notation for (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The canonical SMILES for (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione is CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)cc1.

What is the InChIKey of (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

The InChIKey is ACJZIPGOORNNMH-SANMLTNESA-N. The full InChI is InChI=1S/C32H32O5/c1-2-3-4-5-6-10-19-35-24-15-13-23(14-16-24)26-20-29(33)37-28-18-17-25-31(34)27(21-36-32(25)30(26)28)22-11-8-7-9-12-22/h7-9,11-18,21,26H,2-6,10,19-20H2,1H3/t26-/m0/s1.

What are the key properties of (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione?

(10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione has a molecular weight of 496.60 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-(4-octoxyphenyl)-3-phenyl-9,10-dihydropyrano[2,3-f]chromene-4,8-dione is sourced from PubChem (CID 124873437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).