3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C30H26O9 — CID 51003304

About 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 51003304) has the molecular formula C30H26O9 and a molecular weight of 530.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 51003304
• Molecular Formula: C30H26O9
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.16
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• SMILES: C#CCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H26O9/c1-5-12-36-26-15-18(14-25(34-3)28(26)35-4)13-22-27(19-6-11-23-24(16-19)38-17-37-23)29(31)39-30(22,32)20-7-9-21(33-2)10-8-20/h1,6-11,14-16,32H,12-13,17H2,2-4H3
• InChIKey: VAXDBEBTIDJBRW-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 51003304) is 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is C#CCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OC)c1OC.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The InChIKey is VAXDBEBTIDJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O9/c1-5-12-36-26-15-18(14-25(34-3)28(26)35-4)13-22-27(19-6-11-23-24(16-19)38-17-37-23)29(31)39-30(22,32)20-7-9-21(33-2)10-8-20/h1,6-11,14-16,32H,12-13,17H2,2-4H3.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 530.53 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethoxy-5-prop-2-ynoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 51003304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).