(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one

C13H22O3 — CID 162920235

IUPAC(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCCCC[C@@H](O)/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/b7-5-/t10-,11-,12+/m1/s1
InChIKeyYDPPBENWUYMGNZ-GGYZHGMRSA-N
MW226.32 g/mol
LogP2.44
Rot. Bonds6

About (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one

(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one (PubChem CID 162920235) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one
PubChem CID162920235
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one
SMILESCCCC[C@@H](O)/C=C\C[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/b7-5-/t10-,11-,12+/m1/s1
InChIKeyYDPPBENWUYMGNZ-GGYZHGMRSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-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

(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(E)-non-3-en-5-ol
CID 18957163
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
(3aR,6aS)-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;chloromethane
CID 143714113
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
CID 53394243
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
(3aS,4S,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 124762356
7-[2-(3-hydroxyoct-1-enyl)-3-methyl-5-oxocyclopentyl]hept-5-enoic acid
CID 70607513
5-hydroxy-4-methyl-6-(2-methylpropyl)oxan-2-one
CID 13412077

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The IUPAC name of (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one (CID 162920235) is (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The canonical SMILES for (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one is CCCC[C@@H](O)/C=C\C[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
The InChIKey is YDPPBENWUYMGNZ-GGYZHGMRSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-4-6-11(14)7-5-8-12-10(2)9-13(15)16-12/h5,7,10-12,14H,3-4,6,8-9H2,1-2H3/b7-5-/t10-,11-,12+/m1/s1.
What are the key properties of (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one?
(4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(Z,4R)-4-hydroxyoct-2-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 162920235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).