3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one

C35H40O8 — CID 19363029

About 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one (PubChem CID 19363029) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
• PubChem CID: 19363029
• Molecular Formula: C35H40O8
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.27
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
• SMILES: CCCCCCCCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)c(C)c2)cc1OC
• InChI: InChI=1S/C35H40O8/c1-5-6-7-8-9-10-17-40-29-14-11-24(20-31(29)39-4)19-27-33(25-12-15-30-32(21-25)42-22-41-30)34(36)43-35(27,37)26-13-16-28(38-3)23(2)18-26/h11-16,18,20-21,37H,5-10,17,19,22H2,1-4H3
• InChIKey: SVQKSXWWIQYJFB-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one (CID 19363029) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one is CCCCCCCCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)c(C)c2)cc1OC.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one?

The InChIKey is SVQKSXWWIQYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8/c1-5-6-7-8-9-10-17-40-29-14-11-24(20-31(29)39-4)19-27-33(25-12-15-30-32(21-25)42-22-41-30)34(36)43-35(27,37)26-13-16-28(38-3)23(2)18-26/h11-16,18,20-21,37H,5-10,17,19,22H2,1-4H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one?

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one has a molecular weight of 588.70 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 19363029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).