[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate

C20H34O7 — CID 54196613

IUPAC[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,18-19,21,24H,2-14H2,1H3/t15-,18?,19+/m0/s1
InChIKeyPMGKCYKCIJTJLN-JMRRQPBMSA-N
MW386.49 g/mol
LogP2.45
Rot. Bonds15

About [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate

[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate (PubChem CID 54196613) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate
PubChem CID54196613
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O
InChIInChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,18-19,21,24H,2-14H2,1H3/t15-,18?,19+/m0/s1
InChIKeyPMGKCYKCIJTJLN-JMRRQPBMSA-N
XLogP2.45
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate (CID 54196613) is [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)C1=O.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate?
The InChIKey is PMGKCYKCIJTJLN-JMRRQPBMSA-N. The full InChI is InChI=1S/C20H34O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)26-14-15(21)19-17(23)18(24)20(25)27-19/h15,18-19,21,24H,2-14H2,1H3/t15-,18?,19+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate?
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate has a molecular weight of 386.49 g/mol, XLogP of 2.45, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] tetradecanoate is sourced from PubChem (CID 54196613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).