3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

C20H24O6 — CID 67709375

IUPAC3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCC(CC)CC1=C(C2=COCO2)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C20H24O6/c1-4-13(5-2)10-16-18(17-11-24-12-25-17)19(21)26-20(16,22)14-6-8-15(23-3)9-7-14/h6-9,11,13,22H,4-5,10,12H2,1-3H3
InChIKeyVSOBIUOXANGJQK-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.37
Rot. Bonds7

About 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 67709375) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID67709375
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCCC(CC)CC1=C(C2=COCO2)C(=O)OC1(O)c1ccc(OC)cc1
InChIInChI=1S/C20H24O6/c1-4-13(5-2)10-16-18(17-11-24-12-25-17)19(21)26-20(16,22)14-6-8-15(23-3)9-7-14/h6-9,11,13,22H,4-5,10,12H2,1-3H3
InChIKeyVSOBIUOXANGJQK-UHFFFAOYSA-N
XLogP3.37
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 67709375) is 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is CCC(CC)CC1=C(C2=COCO2)C(=O)OC1(O)c1ccc(OC)cc1.
What is the InChIKey of 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is VSOBIUOXANGJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-4-13(5-2)10-16-18(17-11-24-12-25-17)19(21)26-20(16,22)14-6-8-15(23-3)9-7-14/h6-9,11,13,22H,4-5,10,12H2,1-3H3.
What are the key properties of 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 360.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 67709375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).