1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate

C20H42O7S — CID 85293095

IUPAC1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(OS(C)(=O)=O)C(O)CO
InChIInChI=1S/C20H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(24)20(18(23)16-21)27-28(2,25)26/h17-24H,3-16H2,1-2H3
InChIKeyDIGKQJJVWFSJQE-UHFFFAOYSA-N
MW426.62 g/mol
LogP2.50
Rot. Bonds19

About 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate

1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate (PubChem CID 85293095) has the molecular formula C20H42O7S and a molecular weight of 426.62 g/mol. Its IUPAC name is 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate.

Molecular Properties

Compound Name1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
PubChem CID85293095
Molecular FormulaC20H42O7S
Molecular Weight426.62 g/mol
Exact Mass426.27
IUPAC Name1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(OS(C)(=O)=O)C(O)CO
InChIInChI=1S/C20H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(24)20(18(23)16-21)27-28(2,25)26/h17-24H,3-16H2,1-2H3
InChIKeyDIGKQJJVWFSJQE-UHFFFAOYSA-N
XLogP2.50
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 52.50
H-Bond Donors ≤ 54
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

[(2R,3R,4R,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505818
[(2R,3R,4S,5S)-1,2,5,6-tetrahydroxy-4-methylsulfonyloxyhexan-3-yl] methanesulfonate
CID 98505816
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2R,3R)-undecane-1,2,3-triol
CID 15641124
(2S,3S)-decane-1,2,3-triol
CID 12619492
7-hydroxyheptadecan-8-yl hydrogen sulfate
CID 158526306
nonacosan-11-yl methanesulfonate
CID 162497235
heptatriacontan-19-yl methanesulfonate
CID 59202246
(2,4,5,6-tetrahydroxy-1-oxohexan-3-yl) methanesulfonate
CID 146158842
2-aminodocosane-1,3,4-triol
CID 73238284
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
2-methylsulfonylpentadecan-3-ol
CID 115789539

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate?
The IUPAC name of 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate (CID 85293095) is 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate.
What is the SMILES notation for 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate?
The canonical SMILES for 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate is CCCCCCCCCCCCCCC(O)C(O)C(OS(C)(=O)=O)C(O)CO.
What is the InChIKey of 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate?
The InChIKey is DIGKQJJVWFSJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)19(24)20(18(23)16-21)27-28(2,25)26/h17-24H,3-16H2,1-2H3.
What are the key properties of 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate?
1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate has a molecular weight of 426.62 g/mol, XLogP of 2.50, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrahydroxynonadecan-3-yl methanesulfonate is sourced from PubChem (CID 85293095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).