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

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
SMILESCCCCCCCCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)c(C)c2)cc1OC
InChIInChI=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
InChIKeySVQKSXWWIQYJFB-UHFFFAOYSA-N
MW588.70 g/mol
LogP6.88
Rot. Bonds14

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 Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
PubChem CID19363029
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxy-3-methylphenyl)-4-[(3-methoxy-4-octoxyphenyl)methyl]furan-2-one
SMILESCCCCCCCCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)c(C)c2)cc1OC
InChIInChI=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
InChIKeySVQKSXWWIQYJFB-UHFFFAOYSA-N
XLogP6.88
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-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).