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

C18H30O7 — CID 54421565

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-14(21)24-17-15(22)18(23)25-16(17)13(20)12-19/h13,16-17,19-20H,2-12H2,1H3/t13-,16+,17?/m0/s1
InChIKeyWBELLSXDCDWPCT-XVMZJDAESA-N
MW358.43 g/mol
LogP1.67
Rot. Bonds13

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

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate (PubChem CID 54421565) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate
PubChem CID54421565
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-14(21)24-17-15(22)18(23)25-16(17)13(20)12-19/h13,16-17,19-20H,2-12H2,1H3/t13-,16+,17?/m0/s1
InChIKeyWBELLSXDCDWPCT-XVMZJDAESA-N
XLogP1.67
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.67
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-Glucoheptono-1,4-lactone
CID 108880
L-xylo-Hex-2-ulono-1,4-lactone
CID 439966
L-Rhamnono-1,4-lactone
CID 5460219
L-xylo-hex-3-ulonolactone
CID 5461125
3-deoxy-D-glycero-D-galacto-nonulosonic acid
CID 22833524
GlyTouCan:G74844RU
CID 9888239
6-Deoxy-L-galactonolactone
CID 242516
(5R)-5-[(1R)-2-decoxy-1-hydroxyethyl]oxolan-2-one
CID 16092490
Tetradecanoic acid 2-hydroxy-1-(5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 44338676
(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
azane;(2S,4R,5R,6R)-4,5-dihydroxy-6-[(1R)-1-hydroxyethyl]oxane-2-carboxylic acid
CID 56671714
3,4-Dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
CID 78942

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate (CID 54421565) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate is CCCCCCCCCCCC(=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] dodecanoate?
The InChIKey is WBELLSXDCDWPCT-XVMZJDAESA-N. The full InChI is InChI=1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-14(21)24-17-15(22)18(23)25-16(17)13(20)12-19/h13,16-17,19-20H,2-12H2,1H3/t13-,16+,17?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] dodecanoate has a molecular weight of 358.43 g/mol, XLogP of 1.67, 13 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] dodecanoate is sourced from PubChem (CID 54421565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).