[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate

C23H42O6 — CID 10693142

IUPAC[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@H](CC(=O)OC)O1
InChIInChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-15-20(29-23)17-22(26)27-2/h20,24H,3-19H2,1-2H3/t20-,23-/m1/s1
InChIKeyPVWWLEZVABWZIL-NFBKMPQASA-N
MW414.58 g/mol
LogP4.70
Rot. Bonds17

About [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate

[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate (PubChem CID 10693142) has the molecular formula C23H42O6 and a molecular weight of 414.58 g/mol. Its IUPAC name is [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate
PubChem CID10693142
Molecular FormulaC23H42O6
Molecular Weight414.58 g/mol
Exact Mass414.30
IUPAC Name[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@H](CC(=O)OC)O1
InChIInChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-15-20(29-23)17-22(26)27-2/h20,24H,3-19H2,1-2H3/t20-,23-/m1/s1
InChIKeyPVWWLEZVABWZIL-NFBKMPQASA-N
XLogP4.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate?
The IUPAC name of [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate (CID 10693142) is [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate?
The canonical SMILES for [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CC[C@H](CC(=O)OC)O1.
What is the InChIKey of [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate?
The InChIKey is PVWWLEZVABWZIL-NFBKMPQASA-N. The full InChI is InChI=1S/C23H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(25)28-19-23(18-24)16-15-20(29-23)17-22(26)27-2/h20,24H,3-19H2,1-2H3/t20-,23-/m1/s1.
What are the key properties of [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate?
[(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate has a molecular weight of 414.58 g/mol, XLogP of 4.70, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)oxolan-2-yl]methyl tetradecanoate is sourced from PubChem (CID 10693142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).