2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one

C13H16O5 — CID 154721247

IUPAC2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one
SMILESCC1=C(C)C([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C13H16O5/c1-6-7(2)11(15)18-10(6)13(4)5-17-12(16)9(13)8(3)14/h10,14H,5H2,1-4H3/b9-8+/t10?,13-/m1/s1
InChIKeyFLDANTFMRWYMGU-FINZDSTHSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds1

About 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one

2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one (PubChem CID 154721247) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one.

Molecular Properties

Compound Name2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one
PubChem CID154721247
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one
SMILESCC1=C(C)C([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C13H16O5/c1-6-7(2)11(15)18-10(6)13(4)5-17-12(16)9(13)8(3)14/h10,14H,5H2,1-4H3/b9-8+/t10?,13-/m1/s1
InChIKeyFLDANTFMRWYMGU-FINZDSTHSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(S)-5-butyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598331
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5-dimethylfuran-2(5H)-one
CID 139598333
(S)-5-(but-3-en-1-yl)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598336
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598342
(Z)-5-(4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598345
(S)-3-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 139598356
(S)-5-((R,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598361
(S)-5-((S,Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598362
(S)-5-cyclopropyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598365
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-isopropyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598371
Ethyl 5-ethyl-2,4,4,5-tetramethylfuran-3-carboxylate
CID 20191555
3-(4,4-Dimethyl-5-oxooxolan-2-yl)-2-methylbut-2-enoic acid
CID 67969267

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one?
The IUPAC name of 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one (CID 154721247) is 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one.
What is the SMILES notation for 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one?
The canonical SMILES for 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one is CC1=C(C)C([C@]2(C)COC(=O)/C2=C(/C)O)OC1=O.
What is the InChIKey of 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one?
The InChIKey is FLDANTFMRWYMGU-FINZDSTHSA-N. The full InChI is InChI=1S/C13H16O5/c1-6-7(2)11(15)18-10(6)13(4)5-17-12(16)9(13)8(3)14/h10,14H,5H2,1-4H3/b9-8+/t10?,13-/m1/s1.
What are the key properties of 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one?
2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one has a molecular weight of 252.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one is sourced from PubChem (CID 154721247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).