3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C20H18O6 — CID 10665805

IUPAC3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C20H18O6/c1-3-15-18(12-4-9-16-17(10-12)25-11-24-16)19(21)26-20(15,22)13-5-7-14(23-2)8-6-13/h4-10,22H,3,11H2,1-2H3
InChIKeyZIQBXJIFQHHELM-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.99
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 10665805) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID10665805
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C20H18O6/c1-3-15-18(12-4-9-16-17(10-12)25-11-24-16)19(21)26-20(15,22)13-5-7-14(23-2)8-6-13/h4-10,22H,3,11H2,1-2H3
InChIKeyZIQBXJIFQHHELM-UHFFFAOYSA-N
XLogP2.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Homovanillic Acid
CID 1738
1,3-Benzodioxole-5-carboxylic acid
CID 7196
(3,4-Dimethoxyphenyl)acetic acid
CID 7139
Hinokinin
CID 442879
Yatein
CID 442835
Bicyclol
CID 9821754
Derrusnin
CID 1715307
3-(Benzodioxol-5-yl)propionic acid
CID 64810
3,4-Methylenedioxyphenyl-2-propanone
CID 78407
PD156707
CID 23670447
Ethyl homovanillate
CID 108965
3-Benzyloxy-p-anisic acid
CID 94057

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 10665805) is 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is CCC1=C(c2ccc3c(c2)OCO3)C(=O)OC1(O)c1ccc(OC)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is ZIQBXJIFQHHELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-3-15-18(12-4-9-16-17(10-12)25-11-24-16)19(21)26-20(15,22)13-5-7-14(23-2)8-6-13/h4-10,22H,3,11H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 354.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-ethyl-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 10665805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).