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

C22H38O7 — CID 54067060

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20-21,23-24H,2-16H2,1H3/t17-,20+,21?/m0/s1
InChIKeyMDSUXFVPFHAPCS-DVUUQMMQSA-N
MW414.54 g/mol
LogP3.23
Rot. Bonds17

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

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate (PubChem CID 54067060) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
PubChem CID54067060
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20-21,23-24H,2-16H2,1H3/t17-,20+,21?/m0/s1
InChIKeyMDSUXFVPFHAPCS-DVUUQMMQSA-N
XLogP3.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.23
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
Muricatacin
CID 3035657
L-xylo-Hex-2-ulono-1,4-lactone
CID 439966
CID 10016749
CID 10016749
GlyTouCan:G74844RU
CID 9888239
(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
3,4-Dihydroxy-5-(1,2,3-trihydroxypropyl)oxolan-2-one
CID 78942
3,4-Dihydroxy-5-(1,2,3,4-tetrahydroxybutyl)oxolan-2-one
CID 219893
Tetradecanoic acid (S)-2-hydroxy-1-((S)-5-oxo-tetrahydro-furan-2-yl)-ethyl ester
CID 10594456
Tetradecanoic acid (2R,3S)-2-hydroxymethyl-5-oxo-tetrahydro-furan-3-yl ester
CID 15119070

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate (CID 54067060) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=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] hexadecanoate?
The InChIKey is MDSUXFVPFHAPCS-DVUUQMMQSA-N. The full InChI is InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(25)28-21-19(26)22(27)29-20(21)17(24)16-23/h17,20-21,23-24H,2-16H2,1H3/t17-,20+,21?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] hexadecanoate has a molecular weight of 414.54 g/mol, XLogP of 3.23, 17 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] hexadecanoate is sourced from PubChem (CID 54067060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).