(10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C35H28O9 — CID 99994387

About (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 99994387) has the molecular formula C35H28O9 and a molecular weight of 592.60 g/mol. Its IUPAC name is (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 99994387
• Molecular Formula: C35H28O9
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.17
• IUPAC Name: (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCCc3ccc5c(c3)CCO5)c2)CC(=O)O4)cc1O
• InChI: InChI=1S/C35H28O9/c1-40-29-8-6-21(15-25(29)36)30-17-26(37)34-27(38)18-31-33(35(34)44-30)24(16-32(39)43-31)20-3-2-4-23(14-20)41-11-9-19-5-7-28-22(13-19)10-12-42-28/h2-8,13-15,17-18,24,36,38H,9-12,16H2,1H3/t24-/m0/s1
• InChIKey: YKOOFYDNPNITPB-DEOSSOPVSA-N
• XLogP: 5.88
• TPSA: 124.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	5.88
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 (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 99994387) is (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCCc3ccc5c(c3)CCO5)c2)CC(=O)O4)cc1O.

What is the InChIKey of (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is YKOOFYDNPNITPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H28O9/c1-40-29-8-6-21(15-25(29)36)30-17-26(37)34-27(38)18-31-33(35(34)44-30)24(16-32(39)43-31)20-3-2-4-23(14-20)41-11-9-19-5-7-28-22(13-19)10-12-42-28/h2-8,13-15,17-18,24,36,38H,9-12,16H2,1H3/t24-/m0/s1.

What are the key properties of (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 592.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 99994387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).