(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one

C12H14O5 — CID 139598355

IUPAC(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)C=CC(=O)O1
InChIInChI=1S/C12H14O5/c1-7(13)9-10(15)16-6-11(9,2)12(3)5-4-8(14)17-12/h4-5,13H,6H2,1-3H3/b9-7+/t11-,12?/m1/s1
InChIKeyWCBGYTXLFDCYGL-IASVQJAESA-N
MW238.24 g/mol
LogP1.25
Rot. Bonds1

About (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one

(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one (PubChem CID 139598355) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one.

Molecular Properties

Compound Name(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one
PubChem CID139598355
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one
SMILESC/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)C=CC(=O)O1
InChIInChI=1S/C12H14O5/c1-7(13)9-10(15)16-6-11(9,2)12(3)5-4-8(14)17-12/h4-5,13H,6H2,1-3H3/b9-7+/t11-,12?/m1/s1
InChIKeyWCBGYTXLFDCYGL-IASVQJAESA-N
XLogP1.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.25
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

5-Methyl-5-(2-methyl-5-oxooxolan-3-yl)furan-2-one
CID 85757337
(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)-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)-4-(1-hydroxyethylidene)-3-isopropyl-5-oxotetrahydrofuran-3-yl)-3,4,5-trimethylfuran-2(5H)-one
CID 139598371
methyl (2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 5854061
methyl (2E)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 12508702
(2Z)-2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetic acid
CID 12652454
Methyl 2-(4,4,5,5-tetramethyl-2-oxooxolan-3-ylidene)acetate
CID 325746
(5S)-5-methyl-5-[(2S,3R)-2-methyl-5-oxooxolan-3-yl]furan-2-one
CID 124661758

Frequently Asked Questions

What is the IUPAC name of (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one?
The IUPAC name of (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one (CID 139598355) is (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one.
What is the SMILES notation for (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one?
The canonical SMILES for (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one is C/C(O)=C1/C(=O)OC[C@@]1(C)C1(C)C=CC(=O)O1.
What is the InChIKey of (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one?
The InChIKey is WCBGYTXLFDCYGL-IASVQJAESA-N. The full InChI is InChI=1S/C12H14O5/c1-7(13)9-10(15)16-6-11(9,2)12(3)5-4-8(14)17-12/h4-5,13H,6H2,1-3H3/b9-7+/t11-,12?/m1/s1.
What are the key properties of (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one?
(3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one has a molecular weight of 238.24 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4S)-3-(1-hydroxyethylidene)-4-methyl-4-(2-methyl-5-oxofuran-2-yl)oxolan-2-one is sourced from PubChem (CID 139598355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).