[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate

C17H24O4 — CID 11119887

IUPAC[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
SMILESCCCCC[C@@H]1O[C@H](CO)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O4/c1-2-3-5-10-15-16(11-14(12-18)20-15)21-17(19)13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyBVDGQSGNOIUYMV-JYJNAYRXSA-N
MW292.37 g/mol
LogP2.94
Rot. Bonds7

About [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate

[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate (PubChem CID 11119887) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
PubChem CID11119887
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
SMILESCCCCC[C@@H]1O[C@H](CO)C[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O4/c1-2-3-5-10-15-16(11-14(12-18)20-15)21-17(19)13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15-,16-/m0/s1
InChIKeyBVDGQSGNOIUYMV-JYJNAYRXSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
CID 11101790
7-(3-octyloxiran-2-yl)heptyl benzoate
CID 101321651
2-(3-tetradecyloxiran-2-yl)ethyl benzoate
CID 101321661
[(2S,3R,5R)-2-[(Z)-hex-3-enyl]-5-methyloxolan-3-yl] benzoate
CID 90364561
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3S,5S)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10614063
[(2R,3S,5R)-5-(bromomethyl)-2-methyloxolan-3-yl] benzoate
CID 10756540
[(1R,2R,3S,4S)-4-benzoyloxy-3-(3-hydroxyoctyl)-2-(5-methoxy-5-oxopentyl)cyclopentyl] benzoate
CID 10674270
[4-benzoyloxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
CID 123161698
[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
CID 15814461
[(2R,4R,5S)-4-benzoyloxy-5-methyloxolan-2-yl]methyl-trimethylazanium iodide
CID 10668987
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate (CID 11119887) is [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate is CCCCC[C@@H]1O[C@H](CO)C[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate?
The InChIKey is BVDGQSGNOIUYMV-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H24O4/c1-2-3-5-10-15-16(11-14(12-18)20-15)21-17(19)13-8-6-4-7-9-13/h4,6-9,14-16,18H,2-3,5,10-12H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate?
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate has a molecular weight of 292.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate is sourced from PubChem (CID 11119887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).