ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate

C24H48O7SSi — CID 10346191

IUPACethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C24H48O7SSi/c1-6-28-24(25)21(20-33(3,4)5)22(31-32(2,26)27)16-12-10-8-7-9-11-14-18-29-23-17-13-15-19-30-23/h21-23H,6-20H2,1-5H3
InChIKeyCPADTWAIMZESEA-UHFFFAOYSA-N
MW508.79 g/mol
LogP5.51
Rot. Bonds18

About ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate

ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate (PubChem CID 10346191) has the molecular formula C24H48O7SSi and a molecular weight of 508.79 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
PubChem CID10346191
Molecular FormulaC24H48O7SSi
Molecular Weight508.79 g/mol
Exact Mass508.29
IUPAC Nameethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C24H48O7SSi/c1-6-28-24(25)21(20-33(3,4)5)22(31-32(2,26)27)16-12-10-8-7-9-11-14-18-29-23-17-13-15-19-30-23/h21-23H,6-20H2,1-5H3
InChIKeyCPADTWAIMZESEA-UHFFFAOYSA-N
XLogP5.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The IUPAC name of ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate (CID 10346191) is ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate.
What is the SMILES notation for ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The canonical SMILES for ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate is CCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCOC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
The InChIKey is CPADTWAIMZESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O7SSi/c1-6-28-24(25)21(20-33(3,4)5)22(31-32(2,26)27)16-12-10-8-7-9-11-14-18-29-23-17-13-15-19-30-23/h21-23H,6-20H2,1-5H3.
What are the key properties of ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate?
ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate has a molecular weight of 508.79 g/mol, XLogP of 5.51, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate is sourced from PubChem (CID 10346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).