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

C36H30O10 — CID 99992656

About (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 99992656) has the molecular formula C36H30O10 and a molecular weight of 622.63 g/mol. Its IUPAC name is (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 99992656
• Molecular Formula: C36H30O10
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.18
• IUPAC Name: (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-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](c2ccc(OC)c(OCCc3ccc5c(c3)CCO5)c2)CC(=O)O4)cc1O
• InChI: InChI=1S/C36H30O10/c1-41-28-7-5-21(14-24(28)37)30-17-25(38)35-26(39)18-32-34(36(35)46-30)23(16-33(40)45-32)20-4-8-29(42-2)31(15-20)44-11-9-19-3-6-27-22(13-19)10-12-43-27/h3-8,13-15,17-18,23,37,39H,9-12,16H2,1-2H3/t23-/m0/s1
• InChIKey: MTIXYZYZFHNTHC-QHCPKHFHSA-N
• XLogP: 5.89
• TPSA: 133.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 99992656) is (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-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]-4-methoxyphenyl]-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]-4-methoxyphenyl]-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](c2ccc(OC)c(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]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is MTIXYZYZFHNTHC-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H30O10/c1-41-28-7-5-21(14-24(28)37)30-17-25(38)35-26(39)18-32-34(36(35)46-30)23(16-33(40)45-32)20-4-8-29(42-2)31(15-20)44-11-9-19-3-6-27-22(13-19)10-12-43-27/h3-8,13-15,17-18,23,37,39H,9-12,16H2,1-2H3/t23-/m0/s1.

What are the key properties of (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-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]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 622.63 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-10-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 99992656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).