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

C29H26O8 — CID 99994937

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

(10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 99994937) has the molecular formula C29H26O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 99994937
• Molecular Formula: C29H26O8
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.16
• IUPAC Name: (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCC(C)C)c2)CC(=O)O4)cc1O
• InChI: InChI=1S/C29H26O8/c1-15(2)14-35-18-6-4-5-16(9-18)19-11-26(33)36-25-13-22(32)28-21(31)12-24(37-29(28)27(19)25)17-7-8-23(34-3)20(30)10-17/h4-10,12-13,15,19,30,32H,11,14H2,1-3H3/t19-/m0/s1
• InChIKey: OJCLLIKZRRLSJA-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 99994937) is (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

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

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

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

The InChIKey is OJCLLIKZRRLSJA-IBGZPJMESA-N. The full InChI is InChI=1S/C29H26O8/c1-15(2)14-35-18-6-4-5-16(9-18)19-11-26(33)36-25-13-22(32)28-21(31)12-24(37-29(28)27(19)25)17-7-8-23(34-3)20(30)10-17/h4-10,12-13,15,19,30,32H,11,14H2,1-3H3/t19-/m0/s1.

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

(10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 502.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-10-[3-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 99994937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).