1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate

C21H40O7S — CID 10694226

IUPAC1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O
InChIInChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3
InChIKeyGQOCOFRKICORHW-UHFFFAOYSA-N
MW436.61 g/mol
LogP3.32
Rot. Bonds17

About 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate

1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate (PubChem CID 10694226) has the molecular formula C21H40O7S and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate.

Molecular Properties

Compound Name1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
PubChem CID10694226
Molecular FormulaC21H40O7S
Molecular Weight436.61 g/mol
Exact Mass436.25
IUPAC Name1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate
SMILESCCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O
InChIInChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3
InChIKeyGQOCOFRKICORHW-UHFFFAOYSA-N
XLogP3.32
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate
CID 10674376
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
[(1S)-1-[(4S,5S)-2,2-dimethyl-5-[(1S)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10741295
[(1R)-1-[(4S,5S)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxypentyl]-1,3-dioxolan-4-yl]pentyl] methanesulfonate
CID 10574673
2-[1-[1-(2-oxocyclopropyl)pentadecoxy]pentadecyl]cyclopropan-1-one
CID 69436935
[(1S,4R,5R)-4,5-dihydroxy-1-[(2R,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]pentadecyl] methanesulfonate
CID 11420494
1-oxononan-2-yl methanesulfonate
CID 87934201
1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
CID 85293095
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775
[(13R,14R,17S,18S)-13,18-dihydroxy-30-[(5S)-5-methyl-2-oxo-3-phenylsulfanyloxolan-3-yl]-17-methylsulfonyloxytriacontan-14-yl] methanesulfonate
CID 11094090
methyl (3R)-3-methylsulfonyloxyhexadecanoate
CID 54280116

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The IUPAC name of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate (CID 10694226) is 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate.
What is the SMILES notation for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The canonical SMILES for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate is CCCCCCCCCCCCCC(OS(C)(=O)=O)C1CC(CO)(CO)OC1=O.
What is the InChIKey of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
The InChIKey is GQOCOFRKICORHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(28-29(2,25)26)18-15-21(16-22,17-23)27-20(18)24/h18-19,22-23H,3-17H2,1-2H3.
What are the key properties of 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate?
1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate has a molecular weight of 436.61 g/mol, XLogP of 3.32, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(hydroxymethyl)-2-oxooxolan-3-yl]tetradecyl methanesulfonate is sourced from PubChem (CID 10694226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).