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

C16H20O5 — CID 139598362

IUPAC5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one
SMILESCC1=C(C)C(C)([C@]2(C3CC3)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C16H20O5/c1-8-9(2)15(4,21-13(8)18)16(11-5-6-11)7-20-14(19)12(16)10(3)17/h11,17H,5-7H2,1-4H3/b12-10+/t15?,16-/m0/s1
InChIKeyQEDINOHFQBFSNH-FDQBSOCJSA-N
MW292.33 g/mol
LogP2.42
Rot. Bonds2

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

5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one (PubChem CID 139598362) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one.

Molecular Properties

Compound Name5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one
PubChem CID139598362
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one
SMILESCC1=C(C)C(C)([C@]2(C3CC3)COC(=O)/C2=C(/C)O)OC1=O
InChIInChI=1S/C16H20O5/c1-8-9(2)15(4,21-13(8)18)16(11-5-6-11)7-20-14(19)12(16)10(3)17/h11,17H,5-7H2,1-4H3/b12-10+/t15?,16-/m0/s1
InChIKeyQEDINOHFQBFSNH-FDQBSOCJSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.42
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
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)-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-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
(S)-5-((S,Z)-4-(1-hydroxyethylidene)-3-isopropyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598371
2-[(3S,4Z)-4-(1-hydroxyethylidene)-3-methyl-5-oxooxolan-3-yl]-3,4-dimethyl-2H-furan-5-one
CID 154721247

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The IUPAC name of 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one (CID 139598362) is 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one.
What is the SMILES notation for 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The canonical SMILES for 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one is CC1=C(C)C(C)([C@]2(C3CC3)COC(=O)/C2=C(/C)O)OC1=O.
What is the InChIKey of 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one?
The InChIKey is QEDINOHFQBFSNH-FDQBSOCJSA-N. The full InChI is InChI=1S/C16H20O5/c1-8-9(2)15(4,21-13(8)18)16(11-5-6-11)7-20-14(19)12(16)10(3)17/h11,17H,5-7H2,1-4H3/b12-10+/t15?,16-/m0/s1.
What are the key properties of 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one?
5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one has a molecular weight of 292.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4Z)-3-cyclopropyl-4-(1-hydroxyethylidene)-5-oxooxolan-3-yl]-3,4,5-trimethylfuran-2-one is sourced from PubChem (CID 139598362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).