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

C19H36O3 — CID 11781945

IUPAC(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
SMILESC=CCCCCCCCC(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-HRVKUGKESA-N
MW312.49 g/mol
LogP4.36
Rot. Bonds13

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

(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol (PubChem CID 11781945) has the molecular formula C19H36O3 and a molecular weight of 312.49 g/mol. Its IUPAC name is (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
PubChem CID11781945
Molecular FormulaC19H36O3
Molecular Weight312.49 g/mol
Exact Mass312.27
IUPAC Name(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
SMILESC=CCCCCCCCC(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-HRVKUGKESA-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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Related Compounds

(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
[(2R,3S,5S)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-yl] benzoate
CID 11101790
2-decyl-3-pent-4-enyloxirane
CID 57481003
(1R)-1-[(2R,5R,6R)-5-(methoxymethoxy)-6-tetradecyloxan-2-yl]pent-4-en-1-ol
CID 11177810
(2S,3R)-2-non-8-enyl-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxirane
CID 23428201
nonadec-18-en-7-ol
CID 54362965
(9S)-heptadec-1-en-9-ol
CID 86644250
methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
CID 91121807
(1R)-1-[(2S,3R,5S)-3-chloro-5-[(2R,5R)-5-[(1R)-1-hydroxyhex-5-enyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 71468866

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol?
The IUPAC name of (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol (CID 11781945) is (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol.
What is the SMILES notation for (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol?
The canonical SMILES for (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol is C=CCCCCCCCC(O)[C@H]1C[C@H](O)[C@H](CCCCC)O1.
What is the InChIKey of (2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol?
The InChIKey is ZPHRIOPZYRKRRG-HRVKUGKESA-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,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol?
(2S,3S,5R)-5-(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,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol is sourced from PubChem (CID 11781945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).