(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol

C16H32O3 — CID 101465575

IUPAC(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
SMILESCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1
InChIInChI=1S/C16H32O3/c1-3-5-7-9-10-13(17)16-12-14(18)15(19-16)11-8-6-4-2/h13-18H,3-12H2,1-2H3/t13-,14-,15-,16-/m0/s1
InChIKeyTYKBSPVCERIUHS-VGWMRTNUSA-N
MW272.43 g/mol
LogP3.42
Rot. Bonds10

About (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol

(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol (PubChem CID 101465575) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
PubChem CID101465575
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
SMILESCCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1
InChIInChI=1S/C16H32O3/c1-3-5-7-9-10-13(17)16-12-14(18)15(19-16)11-8-6-4-2/h13-18H,3-12H2,1-2H3/t13-,14-,15-,16-/m0/s1
InChIKeyTYKBSPVCERIUHS-VGWMRTNUSA-N
XLogP3.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
(2R,3R,5R)-5-[(1S)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol
CID 53350173
(2S,3S,5R)-5-(1-hydroxydec-9-enyl)-2-pentyloxolan-3-ol
CID 11781945
methyl 8-[(2S,3R,5R)-3-hydroxy-5-(1-hydroxyhexyl)oxolan-2-yl]octanoate
CID 11221640
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
(4S,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70447721
(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70448773
(1S)-1-[(2S,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
CID 11533144
methyl 11-hydroxy-11-[(2R,5R)-4-hydroxy-5-pentyloxolan-2-yl]undeca-5,8-dienoate
CID 91121807

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol?
The IUPAC name of (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol (CID 101465575) is (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol.
What is the SMILES notation for (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol?
The canonical SMILES for (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol is CCCCCC[C@H](O)[C@@H]1C[C@H](O)[C@H](CCCCC)O1.
What is the InChIKey of (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol?
The InChIKey is TYKBSPVCERIUHS-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-7-9-10-13(17)16-12-14(18)15(19-16)11-8-6-4-2/h13-18H,3-12H2,1-2H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol?
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol has a molecular weight of 272.43 g/mol, XLogP of 3.42, 10 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-hydroxyheptyl]-2-pentyloxolan-3-ol is sourced from PubChem (CID 101465575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).