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

C31H32O9 — CID 10674176

IUPAC3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one
SMILESCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H32O9/c1-5-35-26-15-19(16-27(36-6-2)29(26)37-7-3)14-23-28(20-8-13-24-25(17-20)39-18-38-24)30(32)40-31(23,33)21-9-11-22(34-4)12-10-21/h8-13,15-17,33H,5-7,14,18H2,1-4H3
InChIKeyNRCLKFNYCQXXAL-UHFFFAOYSA-N
MW548.59 g/mol
LogP5.02
Rot. Bonds11

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

3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one (PubChem CID 10674176) has the molecular formula C31H32O9 and a molecular weight of 548.59 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one
PubChem CID10674176
Molecular FormulaC31H32O9
Molecular Weight548.59 g/mol
Exact Mass548.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one
SMILESCCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OCC)c1OCC
InChIInChI=1S/C31H32O9/c1-5-35-26-15-19(16-27(36-6-2)29(26)37-7-3)14-23-28(20-8-13-24-25(17-20)39-18-38-24)30(32)40-31(23,33)21-9-11-22(34-4)12-10-21/h8-13,15-17,33H,5-7,14,18H2,1-4H3
InChIKeyNRCLKFNYCQXXAL-UHFFFAOYSA-N
XLogP5.02
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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SB-209670
CID 108002

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one (CID 10674176) is 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one is CCOc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc(OCC)c1OCC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one?
The InChIKey is NRCLKFNYCQXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O9/c1-5-35-26-15-19(16-27(36-6-2)29(26)37-7-3)14-23-28(20-8-13-24-25(17-20)39-18-38-24)30(32)40-31(23,33)21-9-11-22(34-4)12-10-21/h8-13,15-17,33H,5-7,14,18H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one has a molecular weight of 548.59 g/mol, XLogP of 5.02, 11 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)-5-hydroxy-5-(4-methoxyphenyl)-4-[(3,4,5-triethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 10674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).