[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane

C25H48O7 — CID 18658599

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane
SMILESCC1CO1.CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O6.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)28-19(16-23)22-21(26)18(24)17-27-22;1-3-2-4-3/h18-19,21-24,26H,2-17H2,1H3;3H,2H2,1H3/t18-,19+,21+,22+;/m0./s1
InChIKeyZIXZTZBNZMOBDR-MPFFOQRSSA-N
MW460.65 g/mol
LogP3.90
Rot. Bonds17

About [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane (PubChem CID 18658599) has the molecular formula C25H48O7 and a molecular weight of 460.65 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane
PubChem CID18658599
Molecular FormulaC25H48O7
Molecular Weight460.65 g/mol
Exact Mass460.34
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane
SMILESCC1CO1.CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O6.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)28-19(16-23)22-21(26)18(24)17-27-22;1-3-2-4-3/h18-19,21-24,26H,2-17H2,1H3;3H,2H2,1H3/t18-,19+,21+,22+;/m0./s1
InChIKeyZIXZTZBNZMOBDR-MPFFOQRSSA-N
XLogP3.90
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane with MolForge

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Related Compounds

Monostearin
CID 24699
Sorbitan monooctadecanoate
CID 16218600
Glyceryl Myristate
CID 79050
2-Palmitoylglycerol
CID 123409
Polyoxyethylene sorbitan monostearate
CID 22833389
Sorbitan monododecanoate
CID 11046239
1-Palmitoyl-sn-glycerol
CID 3084463
Glyceryl Monobehenate
CID 5362585
Span 40
CID 16212480
1-Monopalmitin
CID 14900
Glyceryl 1,2-dicaprylate
CID 1323
Glyceryl Arachidate
CID 3246944

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane (CID 18658599) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane is CC1CO1.CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane?
The InChIKey is ZIXZTZBNZMOBDR-MPFFOQRSSA-N. The full InChI is InChI=1S/C22H42O6.C3H6O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)28-19(16-23)22-21(26)18(24)17-27-22;1-3-2-4-3/h18-19,21-24,26H,2-17H2,1H3;3H,2H2,1H3/t18-,19+,21+,22+;/m0./s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane has a molecular weight of 460.65 g/mol, XLogP of 3.90, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;2-methyloxirane is sourced from PubChem (CID 18658599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).