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

C13H16O5 — CID 139598333

IUPAC5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one
SMILESCC1=CC(=O)OC1(C)[C@]1(C)COC(=O)/C1=C(/C)O
InChIInChI=1S/C13H16O5/c1-7-5-9(15)18-13(7,4)12(3)6-17-11(16)10(12)8(2)14/h5,14H,6H2,1-4H3/b10-8+/t12-,13?/m1/s1
InChIKeyNZBFFSPIUVXFSR-ITHDYLEHSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds1

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

5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one (PubChem CID 139598333) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one.

Molecular Properties

Compound Name5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one
PubChem CID139598333
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one
SMILESCC1=CC(=O)OC1(C)[C@]1(C)COC(=O)/C1=C(/C)O
InChIInChI=1S/C13H16O5/c1-7-5-9(15)18-13(7,4)12(3)6-17-11(16)10(12)8(2)14/h5,14H,6H2,1-4H3/b10-8+/t12-,13?/m1/s1
InChIKeyNZBFFSPIUVXFSR-ITHDYLEHSA-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

7,7a-Dihydro-2,4,7,7,7a-pentamethylbenzo(b)furan-5,6-dicarboxylic anhydride
CID 14716578
(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-(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)-7a-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
CID 139598340
(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
ethyl (3R,4S)-4-methyl-2-oxo-4-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)tetrahydrofuran-3-carboxylate
CID 139598351
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-5-methylfuran-2(5H)-one
CID 139598355
(S)-3-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3-methyl-4,5,6,7-tetrahydroisobenzofuran-1(3H)-one
CID 139598359
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one?
The IUPAC name of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one (CID 139598333) is 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one.
What is the SMILES notation for 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one?
The canonical SMILES for 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one is CC1=CC(=O)OC1(C)[C@]1(C)COC(=O)/C1=C(/C)O.
What is the InChIKey of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one?
The InChIKey is NZBFFSPIUVXFSR-ITHDYLEHSA-N. The full InChI is InChI=1S/C13H16O5/c1-7-5-9(15)18-13(7,4)12(3)6-17-11(16)10(12)8(2)14/h5,14H,6H2,1-4H3/b10-8+/t12-,13?/m1/s1.
What are the key properties of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one?
5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-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 5-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-4,5-dimethylfuran-2-one is sourced from PubChem (CID 139598333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).