(10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H24O9 — CID 97046109

About (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97046109) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 97046109
• Molecular Formula: C29H24O9
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.14
• IUPAC Name: (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c3c(c2)OCCO3)cc1
• InChI: InChI=1S/C29H24O9/c1-32-17-6-4-15(5-7-17)19-14-37-29-25-18(16-10-22(34-3)28-23(11-16)35-8-9-36-28)12-24(30)38-21(25)13-20(33-2)26(29)27(19)31/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3/t18-/m0/s1
• InChIKey: QYQLVKREKUVBHE-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 102.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
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)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97046109) is (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c3c(c2)OCCO3)cc1.

What is the InChIKey of (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is QYQLVKREKUVBHE-SFHVURJKSA-N. The full InChI is InChI=1S/C29H24O9/c1-32-17-6-4-15(5-7-17)19-14-37-29-25-18(16-10-22(34-3)28-23(11-16)35-8-9-36-28)12-24(30)38-21(25)13-20(33-2)26(29)27(19)31/h4-7,10-11,13-14,18H,8-9,12H2,1-3H3/t18-/m0/s1.

What are the key properties of (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 516.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-methoxy-10-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97046109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).