methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate

C38H72O6 — CID 102002441

IUPACmethyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@H]1O[C@](CCCCCCCCCCCCCCC)(CC(=O)OC)O[C@@H]1C(=O)OC
InChIInChI=1S/C38H72O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37(40)42-4)44-38(43-34,33-35(39)41-3)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3/t34-,36-,38-/m0/s1
InChIKeyXRFQBLDYTODNKS-CELQPYBTSA-N
MW624.99 g/mol
LogP11.17
Rot. Bonds31

About methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate

methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate (PubChem CID 102002441) has the molecular formula C38H72O6 and a molecular weight of 624.99 g/mol. Its IUPAC name is methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
PubChem CID102002441
Molecular FormulaC38H72O6
Molecular Weight624.99 g/mol
Exact Mass624.53
IUPAC Namemethyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate
SMILESCCCCCCCCCCCCCCC[C@@H]1O[C@](CCCCCCCCCCCCCCC)(CC(=O)OC)O[C@@H]1C(=O)OC
InChIInChI=1S/C38H72O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37(40)42-4)44-38(43-34,33-35(39)41-3)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3/t34-,36-,38-/m0/s1
InChIKeyXRFQBLDYTODNKS-CELQPYBTSA-N
XLogP11.17
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

(2R,4R,5S)-2-(carboxymethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylic acid
CID 102002437
methyl (2R,3R)-3-octyloxirane-2-carboxylate
CID 134894079
methane;methyl 2-(2-nonyl-1,3-dioxolan-2-yl)acetate
CID 167660733
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 71483597
methyl (2R)-2-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 53232195
dimethyl (2S,3R,5R)-3-nonyloxolane-2,5-dicarboxylate
CID 10245121
8-[(4R,5R)-5-octyl-2,2-dipropyl-1,3-dioxolan-4-yl]octyl hydrogen sulfate
CID 15646327
methyl 5-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-methyl-2-octyl-1,3-dioxolane-4-carboxylate
CID 173199777

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate (CID 102002441) is methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate is CCCCCCCCCCCCCCC[C@@H]1O[C@](CCCCCCCCCCCCCCC)(CC(=O)OC)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate?
The InChIKey is XRFQBLDYTODNKS-CELQPYBTSA-N. The full InChI is InChI=1S/C38H72O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37(40)42-4)44-38(43-34,33-35(39)41-3)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h34,36H,5-33H2,1-4H3/t34-,36-,38-/m0/s1.
What are the key properties of methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate?
methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate has a molecular weight of 624.99 g/mol, XLogP of 11.17, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-2,5-di(pentadecyl)-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 102002441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).