methyl 10-hydroxy-9-methoxysulfonyloctadecanoate

C20H40O6S — CID 59156973

IUPACmethyl 10-hydroxy-9-methoxysulfonyloctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)S(=O)(=O)OC
InChIInChI=1S/C20H40O6S/c1-4-5-6-7-9-12-15-18(21)19(27(23,24)26-3)16-13-10-8-11-14-17-20(22)25-2/h18-19,21H,4-17H2,1-3H3
InChIKeyCZWFLIUNMNIYPL-UHFFFAOYSA-N
MW408.60 g/mol
LogP4.35
Rot. Bonds18

About methyl 10-hydroxy-9-methoxysulfonyloctadecanoate

methyl 10-hydroxy-9-methoxysulfonyloctadecanoate (PubChem CID 59156973) has the molecular formula C20H40O6S and a molecular weight of 408.60 g/mol. Its IUPAC name is methyl 10-hydroxy-9-methoxysulfonyloctadecanoate.

Molecular Properties

Compound Namemethyl 10-hydroxy-9-methoxysulfonyloctadecanoate
PubChem CID59156973
Molecular FormulaC20H40O6S
Molecular Weight408.60 g/mol
Exact Mass408.25
IUPAC Namemethyl 10-hydroxy-9-methoxysulfonyloctadecanoate
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OC)S(=O)(=O)OC
InChIInChI=1S/C20H40O6S/c1-4-5-6-7-9-12-15-18(21)19(27(23,24)26-3)16-13-10-8-11-14-17-20(22)25-2/h18-19,21H,4-17H2,1-3H3
InChIKeyCZWFLIUNMNIYPL-UHFFFAOYSA-N
XLogP4.35
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl 13-chlorooctadecanoate
CID 13234952
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 11-chlorohexadecanoate
CID 13234969
methyl 12-chloroicosanoate
CID 100938376
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863

Frequently Asked Questions

What is the IUPAC name of methyl 10-hydroxy-9-methoxysulfonyloctadecanoate?
The IUPAC name of methyl 10-hydroxy-9-methoxysulfonyloctadecanoate (CID 59156973) is methyl 10-hydroxy-9-methoxysulfonyloctadecanoate.
What is the SMILES notation for methyl 10-hydroxy-9-methoxysulfonyloctadecanoate?
The canonical SMILES for methyl 10-hydroxy-9-methoxysulfonyloctadecanoate is CCCCCCCCC(O)C(CCCCCCCC(=O)OC)S(=O)(=O)OC.
What is the InChIKey of methyl 10-hydroxy-9-methoxysulfonyloctadecanoate?
The InChIKey is CZWFLIUNMNIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6S/c1-4-5-6-7-9-12-15-18(21)19(27(23,24)26-3)16-13-10-8-11-14-17-20(22)25-2/h18-19,21H,4-17H2,1-3H3.
What are the key properties of methyl 10-hydroxy-9-methoxysulfonyloctadecanoate?
methyl 10-hydroxy-9-methoxysulfonyloctadecanoate has a molecular weight of 408.60 g/mol, XLogP of 4.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-hydroxy-9-methoxysulfonyloctadecanoate is sourced from PubChem (CID 59156973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).