(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol

C21H42O4 — CID 70448773

IUPAC(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
SMILESCCCCCCCCCCCCCCCCC(O)[C@H]1O[C@H](O)C[C@H]1O
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(23)17-20(24)25-21/h18-24H,2-17H2,1H3/t18?,19-,20+,21-/m1/s1
InChIKeyIURRGCAQLXERAZ-OTYNDTSQSA-N
MW358.56 g/mol
LogP4.69
Rot. Bonds16

About (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol

(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol (PubChem CID 70448773) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol.

Molecular Properties

Compound Name(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
PubChem CID70448773
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
SMILESCCCCCCCCCCCCCCCCC(O)[C@H]1O[C@H](O)C[C@H]1O
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(23)17-20(24)25-21/h18-24H,2-17H2,1H3/t18?,19-,20+,21-/m1/s1
InChIKeyIURRGCAQLXERAZ-OTYNDTSQSA-N
XLogP4.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol
CID 70447721
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
(2S,3S,5S)-5-[(1S)-1-hydroxyheptyl]-2-pentyloxolan-3-ol
CID 101465575
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
(2R,3R,5R)-5-[(1R)-1-hydroxyhexyl]-2-pentyloxolan-3-ol
CID 10777626
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
octan-2-ol
CID 20083
docosan-2-ol
CID 14151025
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol?
The IUPAC name of (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol (CID 70448773) is (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol.
What is the SMILES notation for (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol?
The canonical SMILES for (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol is CCCCCCCCCCCCCCCCC(O)[C@H]1O[C@H](O)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol?
The InChIKey is IURRGCAQLXERAZ-OTYNDTSQSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(23)17-20(24)25-21/h18-24H,2-17H2,1H3/t18?,19-,20+,21-/m1/s1.
What are the key properties of (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol?
(2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol has a molecular weight of 358.56 g/mol, XLogP of 4.69, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-(1-hydroxyheptadecyl)oxolane-2,4-diol is sourced from PubChem (CID 70448773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).