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

C24H46O7 — CID 22986332

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O6.C2H4O/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;1-2-3-1/h18-19,21-24,26H,2-17H2,1H3;1-2H2/t18-,19+,21+,22+;/m0./s1
InChIKeyAVNUAKMOCZVRJI-MPFFOQRSSA-N
MW446.63 g/mol
LogP3.51
Rot. Bonds17

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

[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane (PubChem CID 22986332) has the molecular formula C24H46O7 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane
PubChem CID22986332
Molecular FormulaC24H46O7
Molecular Weight446.63 g/mol
Exact Mass446.32
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O6.C2H4O/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;1-2-3-1/h18-19,21-24,26H,2-17H2,1H3;1-2H2/t18-,19+,21+,22+;/m0./s1
InChIKeyAVNUAKMOCZVRJI-MPFFOQRSSA-N
XLogP3.51
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.51
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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane (CID 22986332) is [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane is C1CO1.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;oxirane?
The InChIKey is AVNUAKMOCZVRJI-MPFFOQRSSA-N. The full InChI is InChI=1S/C22H42O6.C2H4O/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;1-2-3-1/h18-19,21-24,26H,2-17H2,1H3;1-2H2/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;oxirane?
[(1R)-1-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] hexadecanoate;oxirane has a molecular weight of 446.63 g/mol, XLogP of 3.51, 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;oxirane is sourced from PubChem (CID 22986332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).