[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate

C24H40O7 — CID 54122847

IUPAC[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h9-10,19,22-23,25-26H,2-8,11-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyNOXZYBJRKAFGKM-BEUBQONESA-N
MW440.58 g/mol
LogP3.78
Rot. Bonds18

About [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate

[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate (PubChem CID 54122847) has the molecular formula C24H40O7 and a molecular weight of 440.58 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate
PubChem CID54122847
Molecular FormulaC24H40O7
Molecular Weight440.58 g/mol
Exact Mass440.28
IUPAC Name[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO
InChIInChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h9-10,19,22-23,25-26H,2-8,11-18H2,1H3/t19-,22+,23?/m0/s1
InChIKeyNOXZYBJRKAFGKM-BEUBQONESA-N
XLogP3.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate?
The IUPAC name of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate (CID 54122847) is [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate.
What is the SMILES notation for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate?
The canonical SMILES for [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=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] octadec-9-enoate?
The InChIKey is NOXZYBJRKAFGKM-BEUBQONESA-N. The full InChI is InChI=1S/C24H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)30-23-21(28)24(29)31-22(23)19(26)18-25/h9-10,19,22-23,25-26H,2-8,11-18H2,1H3/t19-,22+,23?/m0/s1.
What are the key properties of [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate?
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dioxooxolan-3-yl] octadec-9-enoate has a molecular weight of 440.58 g/mol, XLogP of 3.78, 18 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] octadec-9-enoate is sourced from PubChem (CID 54122847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).