(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol

C19H36O3 — CID 11077855

IUPAC(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
SMILESC=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1
InChIInChI=1S/C19H36O3/c1-3-5-7-8-9-10-12-13-16(20)19-15-17(21)18(22-19)14-11-6-4-2/h3,16-21H,1,4-15H2,2H3/t16-,17-,18-,19-/m0/s1
InChIKeyZPHRIOPZYRKRRG-VJANTYMQSA-N
MW312.49 g/mol
LogP4.36
Rot. Bonds13

About (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol

(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol (PubChem CID 11077855) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
PubChem CID11077855
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
SMILESC=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1
InChIInChI=1S/C19H36O3/c1-3-5-7-8-9-10-12-13-16(20)19-15-17(21)18(22-19)14-11-6-4-2/h3,16-21H,1,4-15H2,2H3/t16-,17-,18-,19-/m0/s1
InChIKeyZPHRIOPZYRKRRG-VJANTYMQSA-N
XLogP4.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol?
The IUPAC name of (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol (CID 11077855) is (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol.
What is the SMILES notation for (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol?
The canonical SMILES for (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol is C=CCCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1.
What is the InChIKey of (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol?
The InChIKey is ZPHRIOPZYRKRRG-VJANTYMQSA-N. The full InChI is InChI=1S/C19H36O3/c1-3-5-7-8-9-10-12-13-16(20)19-15-17(21)18(22-19)14-11-6-4-2/h3,16-21H,1,4-15H2,2H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol?
(2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol has a molecular weight of 312.49 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol is sourced from PubChem (CID 11077855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).