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

C20H38O7 — CID 87526044

IUPAC[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18;1-2-3-1/h14-15,17-20,22H,2-13H2,1H3;1-2H2/t14-,15+,17+,18+;/m0./s1
InChIKeyBPLIETYAQRWXOC-YHCMQLGNSA-N
MW390.52 g/mol
LogP1.95
Rot. Bonds13

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

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane (PubChem CID 87526044) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane
PubChem CID87526044
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane
SMILESC1CO1.CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C18H34O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18;1-2-3-1/h14-15,17-20,22H,2-13H2,1H3;1-2H2/t14-,15+,17+,18+;/m0./s1
InChIKeyBPLIETYAQRWXOC-YHCMQLGNSA-N
XLogP1.95
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 51.95
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 [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane (CID 87526044) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane is C1CO1.CCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O.
What is the InChIKey of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane?
The InChIKey is BPLIETYAQRWXOC-YHCMQLGNSA-N. The full InChI is InChI=1S/C18H34O6.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18;1-2-3-1/h14-15,17-20,22H,2-13H2,1H3;1-2H2/t14-,15+,17+,18+;/m0./s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane?
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate;oxirane has a molecular weight of 390.52 g/mol, XLogP of 1.95, 13 rotatable bonds, 3 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] dodecanoate;oxirane is sourced from PubChem (CID 87526044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).