5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one

C16H22O5 — CID 139598371

IUPAC5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one
SMILESCC1=C(C)C(C)([C@]2(C(C)C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C16H22O5/c1-8(2)16(7-20-14(19)12(16)11(5)17)15(6)10(4)9(3)13(18)21-15/h8,17H,7H2,1-6H3/b12-11+/t15?,16-/m0/s1
InChIKeyIAVQIMFTWINKLK-DXMKLJGBSA-N
MW294.35 g/mol
LogP2.67
Rot. Bonds2

About 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one

5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one (PubChem CID 139598371) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one.

Molecular Properties

Compound Name5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one
PubChem CID139598371
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one
SMILESCC1=C(C)C(C)([C@]2(C(C)C)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C16H22O5/c1-8(2)16(7-20-14(19)12(16)11(5)17)15(6)10(4)9(3)13(18)21-15/h8,17H,7H2,1-6H3/b12-11+/t15?,16-/m0/s1
InChIKeyIAVQIMFTWINKLK-DXMKLJGBSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.67
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'}

Analyze 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
(S)-5-cyclopentyl-5-((S,Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxotetrahydrofuran-3-yl)-3,4-dimethylfuran-2(5H)-one
CID 139598370

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The IUPAC name of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one (CID 139598371) is 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one.
What is the SMILES notation for 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The canonical SMILES for 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one is CC1=C(C)C(C)([C@]2(C(C)C)COC(=O)/C2=C(/C)O)OC1=O.
What is the InChIKey of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The InChIKey is IAVQIMFTWINKLK-DXMKLJGBSA-N. The full InChI is InChI=1S/C16H22O5/c1-8(2)16(7-20-14(19)12(16)11(5)17)15(6)10(4)9(3)13(18)21-15/h8,17H,7H2,1-6H3/b12-11+/t15?,16-/m0/s1.
What are the key properties of 5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one?
5-[(3S,4Z)-4-(1-hydroxyethylidene)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one has a molecular weight of 294.35 g/mol, XLogP of 2.67, 2 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)-5-oxo-3-propan-2-yloxolan-3-yl]-3,4,5-trimethylfuran-2-one is sourced from PubChem (CID 139598371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).