2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid

C14H24O5 — CID 162860104

IUPAC2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid
SMILESCCCCCC=C[C@H](O)[C@@H]1O[C@@H](CC(=O)O)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-2-3-4-5-6-7-11(15)14-12(16)8-10(19-14)9-13(17)18/h6-7,10-12,14-16H,2-5,8-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m1/s1
InChIKeyCCLSDVDYIRVEGS-UHXUPSOCSA-N
MW272.34 g/mol
LogP1.48
Rot. Bonds8

About 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid

2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid (PubChem CID 162860104) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid
PubChem CID162860104
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid
SMILESCCCCCC=C[C@H](O)[C@@H]1O[C@@H](CC(=O)O)C[C@@H]1O
InChIInChI=1S/C14H24O5/c1-2-3-4-5-6-7-11(15)14-12(16)8-10(19-14)9-13(17)18/h6-7,10-12,14-16H,2-5,8-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m1/s1
InChIKeyCCLSDVDYIRVEGS-UHXUPSOCSA-N
XLogP1.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-[(Z)-1-hydroxydodec-2-enyl]oxiran-2-yl]butanoic acid
CID 156679528
(Z,11R)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoic acid
CID 102387704
(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-en-1-ol
CID 11768991
(Z)-8-[3-[3-[(Z,1R)-1-hydroxyoct-2-enyl]oxiran-2-yl]oxiran-2-yl]oct-5-enoic acid
CID 171119147
4-[3-[(2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]-2-methylbutanoic acid
CID 156679632
(E,5R,8R)-5,8-dihydroxy-8-[(2S,4S,5S)-4-hydroxy-5-[(Z)-oct-2-enyl]oxolan-2-yl]oct-6-enoic acid
CID 131840209
methyl (Z,11S)-11-hydroxy-11-[(2R,3R)-3-pentyloxiran-2-yl]undec-9-enoate
CID 6440118
4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol
CID 58730229
(E)-2-ethylnon-3-enoic acid
CID 166071468
2-[(E)-dec-1-enyl]butanedioic acid
CID 6365755
(10S,11S)-10,11-dihydroxyoctadeca-8,12-dienoic acid
CID 162998890
2-tetracos-1-enylbutanedioic acid
CID 123737122

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid (CID 162860104) is 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid is CCCCCC=C[C@H](O)[C@@H]1O[C@@H](CC(=O)O)C[C@@H]1O.
What is the InChIKey of 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid?
The InChIKey is CCLSDVDYIRVEGS-UHXUPSOCSA-N. The full InChI is InChI=1S/C14H24O5/c1-2-3-4-5-6-7-11(15)14-12(16)8-10(19-14)9-13(17)18/h6-7,10-12,14-16H,2-5,8-9H2,1H3,(H,17,18)/t10-,11+,12+,14+/m1/s1.
What are the key properties of 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid?
2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid has a molecular weight of 272.34 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyoct-2-enyl]oxolan-2-yl]acetic acid is sourced from PubChem (CID 162860104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).