ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate

C21H42O7SSi — CID 10434719

IUPACethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C21H42O7SSi/c1-6-25-21(22)18(17-30(3,4)5)19(28-29(2,23)24)13-9-7-8-11-15-26-20-14-10-12-16-27-20/h18-20H,6-17H2,1-5H3
InChIKeyATXAHSLEYBKFJU-UHFFFAOYSA-N
MW466.71 g/mol
LogP4.34
Rot. Bonds15

About ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate

ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate (PubChem CID 10434719) has the molecular formula C21H42O7SSi and a molecular weight of 466.71 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate
PubChem CID10434719
Molecular FormulaC21H42O7SSi
Molecular Weight466.71 g/mol
Exact Mass466.24
IUPAC Nameethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C21H42O7SSi/c1-6-25-21(22)18(17-30(3,4)5)19(28-29(2,23)24)13-9-7-8-11-15-26-20-14-10-12-16-27-20/h18-20H,6-17H2,1-5H3
InChIKeyATXAHSLEYBKFJU-UHFFFAOYSA-N
XLogP4.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.34
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-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate?
The IUPAC name of ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate (CID 10434719) is ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate.
What is the SMILES notation for ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate?
The canonical SMILES for ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate is CCOC(=O)C(C[Si](C)(C)C)C(CCCCCCOC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate?
The InChIKey is ATXAHSLEYBKFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7SSi/c1-6-25-21(22)18(17-30(3,4)5)19(28-29(2,23)24)13-9-7-8-11-15-26-20-14-10-12-16-27-20/h18-20H,6-17H2,1-5H3.
What are the key properties of ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate?
ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate has a molecular weight of 466.71 g/mol, XLogP of 4.34, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxy-9-(oxan-2-yloxy)-2-(trimethylsilylmethyl)nonanoate is sourced from PubChem (CID 10434719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).