[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate

C14H22O7 — CID 54160606

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C14H22O7/c1-2-3-4-5-6-7-10(17)20-13-11(18)14(19)21-12(13)9(16)8-15/h9,12-13,15-16H,2-8H2,1H3/t9-,12+,13?/m0/s1
InChIKeyOODAMSOSKMIUER-XAWKZAOJSA-N
MW302.32 g/mol
LogP0.11
Rot. Bonds9

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate (PubChem CID 54160606) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate
PubChem CID54160606
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C14H22O7/c1-2-3-4-5-6-7-10(17)20-13-11(18)14(19)21-12(13)9(16)8-15/h9,12-13,15-16H,2-8H2,1H3/t9-,12+,13?/m0/s1
InChIKeyOODAMSOSKMIUER-XAWKZAOJSA-N
XLogP0.11
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

D-Galactono-1,4-Lactone
CID 97165
L-Gulonic acid, gamma-lactone
CID 439373
D-glucaro-1,4-lactone
CID 122306
L-galactono-1,4-lactone
CID 6857365
GlyTouCan:G63727IH
CID 1149778
D-Glucoheptono-1,4-lactone
CID 108880
Gulonolactone
CID 165105
3-Deoxy-D-Manno-Octulosonic Acid
CID 119228
5-(1,2-Dihydroxy-ethyl)-3,4-dihydroxy-dihydro-furan-2-one
CID 608
2-Keto-3-deoxyoctonate
CID 817
L-xylo-Hex-2-ulono-1,4-lactone
CID 439966
(2S,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 10900194

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate (CID 54160606) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate is CCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO.
What is the InChIKey of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate?
The InChIKey is OODAMSOSKMIUER-XAWKZAOJSA-N. The full InChI is InChI=1S/C14H22O7/c1-2-3-4-5-6-7-10(17)20-13-11(18)14(19)21-12(13)9(16)8-15/h9,12-13,15-16H,2-8H2,1H3/t9-,12+,13?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate has a molecular weight of 302.32 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octanoate is sourced from PubChem (CID 54160606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).