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

C29H26O8 — CID 19363068

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one
SMILESC=CCOc1cc(OC)ccc1CC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C29H26O8/c1-4-13-34-25-16-22(33-3)9-5-18(25)14-23-27(19-6-12-24-26(15-19)36-17-35-24)28(30)37-29(23,31)20-7-10-21(32-2)11-8-20/h4-12,15-16,31H,1,13-14,17H2,2-3H3
InChIKeyFWUOWHKCRJXGKJ-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.40
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one (PubChem CID 19363068) has the molecular formula C29H26O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one
PubChem CID19363068
Molecular FormulaC29H26O8
Molecular Weight502.52 g/mol
Exact Mass502.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one
SMILESC=CCOc1cc(OC)ccc1CC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C29H26O8/c1-4-13-34-25-16-22(33-3)9-5-18(25)14-23-27(19-6-12-24-26(15-19)36-17-35-24)28(30)37-29(23,31)20-7-10-21(32-2)11-8-20/h4-12,15-16,31H,1,13-14,17H2,2-3H3
InChIKeyFWUOWHKCRJXGKJ-UHFFFAOYSA-N
XLogP4.40
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one (CID 19363068) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one is C=CCOc1cc(OC)ccc1CC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one?
The InChIKey is FWUOWHKCRJXGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O8/c1-4-13-34-25-16-22(33-3)9-5-18(25)14-23-27(19-6-12-24-26(15-19)36-17-35-24)28(30)37-29(23,31)20-7-10-21(32-2)11-8-20/h4-12,15-16,31H,1,13-14,17H2,2-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one has a molecular weight of 502.52 g/mol, XLogP of 4.40, 9 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-methoxyphenyl)-4-[(4-methoxy-2-prop-2-enoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 19363068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).