[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol

C40H80O7 — CID 67603814

IUPAC[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C24H46O6.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20-21,23-26,28H,2-19H2,1H3;17H,2-16H2,1H3/t20-,21+,23+,24+;/m0./s1
InChIKeyCLYGPVTWSBBLOX-YWQMVABISA-N
MW673.07 g/mol
LogP9.73
Rot. Bonds33

About [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol (PubChem CID 67603814) has the molecular formula C40H80O7 and a molecular weight of 673.07 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
PubChem CID67603814
Molecular FormulaC40H80O7
Molecular Weight673.07 g/mol
Exact Mass672.59
IUPAC Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCCO
InChIInChI=1S/C24H46O6.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20-21,23-26,28H,2-19H2,1H3;17H,2-16H2,1H3/t20-,21+,23+,24+;/m0./s1
InChIKeyCLYGPVTWSBBLOX-YWQMVABISA-N
XLogP9.73
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.07
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol with MolForge

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Related Compounds

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;ethane-1,2-diol
CID 66872055
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;propane-1,2-diol
CID 174945724
azanylidynealumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 174874295
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 89464079
alumane;[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate
CID 173373263
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] (Z)-octadec-9-enoate;2-methyloxirane
CID 87933835
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl dodecanoate
CID 10129826
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;1-hexadecylpyridin-1-ium;chloride
CID 67840830
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 16-methylheptadecanoate
CID 91886584
[(2R)-2-chloro-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]ethyl] octadecanoate
CID 121449200
[2-[3,4-di(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl] octadecanoate
CID 11320591
[2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] (E)-7,7-bis[(E)-undec-2-enyl]octadec-9-enoate
CID 23527442

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol (CID 67603814) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol is CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.CCCCCCCCCCCCCCCCO.
What is the InChIKey of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol?
The InChIKey is CLYGPVTWSBBLOX-YWQMVABISA-N. The full InChI is InChI=1S/C24H46O6.C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h20-21,23-26,28H,2-19H2,1H3;17H,2-16H2,1H3/t20-,21+,23+,24+;/m0./s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol?
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol has a molecular weight of 673.07 g/mol, XLogP of 9.73, 33 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate;hexadecan-1-ol is sourced from PubChem (CID 67603814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).