(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C31H28O9 — CID 125123138

About (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 125123138) has the molecular formula C31H28O9 and a molecular weight of 544.56 g/mol. Its IUPAC name is (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 125123138
• Molecular Formula: C31H28O9
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.17
• IUPAC Name: (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1OC
• InChI: InChI=1S/C31H28O9/c1-16(2)14-38-23-9-7-17(10-25(23)37-5)19-12-27(33)40-26-13-21(32)29-30(34)20(15-39-31(29)28(19)26)18-6-8-22(35-3)24(11-18)36-4/h6-11,13,15,19,32H,1,12,14H2,2-5H3/t19-/m0/s1
• InChIKey: VXSDFOYTDMRXFX-IBGZPJMESA-N
• XLogP: 5.59
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 125123138) is (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

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

The canonical SMILES for (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)c(OC)c5)coc4c32)cc1OC.

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

The InChIKey is VXSDFOYTDMRXFX-IBGZPJMESA-N. The full InChI is InChI=1S/C31H28O9/c1-16(2)14-38-23-9-7-17(10-25(23)37-5)19-12-27(33)40-26-13-21(32)29-30(34)20(15-39-31(29)28(19)26)18-6-8-22(35-3)24(11-18)36-4/h6-11,13,15,19,32H,1,12,14H2,2-5H3/t19-/m0/s1.

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

(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 544.56 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 125123138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).