[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate

C14H26O6 — CID 90474014

IUPAC[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)14-13(18)10(15)8-20-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyNENOAJSZZPODGJ-OIMNJJJWSA-N
MW290.36 g/mol
LogP0.37
Rot. Bonds9

About [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate

[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate (PubChem CID 90474014) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate
PubChem CID90474014
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O
InChIInChI=1S/C14H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)14-13(18)10(15)8-20-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+,14+/m0/s1
InChIKeyNENOAJSZZPODGJ-OIMNJJJWSA-N
XLogP0.37
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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] octanoate?
The IUPAC name of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate (CID 90474014) is [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate.
What is the SMILES notation for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate?
The canonical SMILES for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is NENOAJSZZPODGJ-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H26O6/c1-2-3-4-5-6-7-12(17)19-9-11(16)14-13(18)10(15)8-20-14/h10-11,13-16,18H,2-9H2,1H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate?
[(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate has a molecular weight of 290.36 g/mol, XLogP of 0.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octanoate is sourced from PubChem (CID 90474014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).