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

C34H28O8 — CID 97045745

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

(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97045745) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 97045745
• Molecular Formula: C34H28O8
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.18
• IUPAC Name: (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)cc6)coc5c43)cc2)cc1
• InChI: InChI=1S/C34H28O8/c1-38-23-9-3-20(4-10-23)15-16-40-25-13-7-21(8-14-25)26-17-30(36)42-29-18-28(35)32-33(37)27(19-41-34(32)31(26)29)22-5-11-24(39-2)12-6-22/h3-14,18-19,26,35H,15-17H2,1-2H3/t26-/m0/s1
• InChIKey: XUFSMLRMXFILAW-SANMLTNESA-N
• XLogP: 6.25
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97045745) is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

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

The canonical SMILES for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(OC)cc6)coc5c43)cc2)cc1.

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

The InChIKey is XUFSMLRMXFILAW-SANMLTNESA-N. The full InChI is InChI=1S/C34H28O8/c1-38-23-9-3-20(4-10-23)15-16-40-25-13-7-21(8-14-25)26-17-30(36)42-29-18-28(35)32-33(37)27(19-41-34(32)31(26)29)22-5-11-24(39-2)12-6-22/h3-14,18-19,26,35H,15-17H2,1-2H3/t26-/m0/s1.

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

(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 564.59 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97045745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).