methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate

C23H44O6S — CID 21317588

IUPACmethyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate
SMILESCCCCC(C)(C)C(CCCC(CCCCCCC(=O)OC)S(C)(=O)=O)OC(C)=O
InChIInChI=1S/C23H44O6S/c1-7-8-18-23(3,4)21(29-19(2)24)16-13-15-20(30(6,26)27)14-11-9-10-12-17-22(25)28-5/h20-21H,7-18H2,1-6H3
InChIKeyWMBZATIYYDRDJD-UHFFFAOYSA-N
MW448.67 g/mol
LogP5.23
Rot. Bonds17

About methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate

methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate (PubChem CID 21317588) has the molecular formula C23H44O6S and a molecular weight of 448.67 g/mol. Its IUPAC name is methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate.

Molecular Properties

Compound Namemethyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate
PubChem CID21317588
Molecular FormulaC23H44O6S
Molecular Weight448.67 g/mol
Exact Mass448.29
IUPAC Namemethyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate
SMILESCCCCC(C)(C)C(CCCC(CCCCCCC(=O)OC)S(C)(=O)=O)OC(C)=O
InChIInChI=1S/C23H44O6S/c1-7-8-18-23(3,4)21(29-19(2)24)16-13-15-20(30(6,26)27)14-11-9-10-12-17-22(25)28-5/h20-21H,7-18H2,1-6H3
InChIKeyWMBZATIYYDRDJD-UHFFFAOYSA-N
XLogP5.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 55.23
H-Bond Donors ≤ 50
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 methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate?
The IUPAC name of methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate (CID 21317588) is methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate.
What is the SMILES notation for methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate?
The canonical SMILES for methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate is CCCCC(C)(C)C(CCCC(CCCCCCC(=O)OC)S(C)(=O)=O)OC(C)=O.
What is the InChIKey of methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate?
The InChIKey is WMBZATIYYDRDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6S/c1-7-8-18-23(3,4)21(29-19(2)24)16-13-15-20(30(6,26)27)14-11-9-10-12-17-22(25)28-5/h20-21H,7-18H2,1-6H3.
What are the key properties of methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate?
methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate has a molecular weight of 448.67 g/mol, XLogP of 5.23, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-acetyloxy-13,13-dimethyl-8-methylsulfonylheptadecanoate is sourced from PubChem (CID 21317588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).