ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate

C28H56O7SSi — CID 10076615

IUPACethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C28H56O7SSi/c1-6-32-28(29)25(24-37(3,4)5)26(35-36(2,30)31)20-16-14-12-10-8-7-9-11-13-15-18-22-33-27-21-17-19-23-34-27/h25-27H,6-24H2,1-5H3
InChIKeyLLSMLAKLZZFDSK-UHFFFAOYSA-N
MW564.90 g/mol
LogP7.07
Rot. Bonds22

About ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate

ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate (PubChem CID 10076615) has the molecular formula C28H56O7SSi and a molecular weight of 564.90 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
PubChem CID10076615
Molecular FormulaC28H56O7SSi
Molecular Weight564.90 g/mol
Exact Mass564.35
IUPAC Nameethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
SMILESCCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCCCCCOC1CCCCO1)OS(C)(=O)=O
InChIInChI=1S/C28H56O7SSi/c1-6-32-28(29)25(24-37(3,4)5)26(35-36(2,30)31)20-16-14-12-10-8-7-9-11-13-15-18-22-33-27-21-17-19-23-34-27/h25-27H,6-24H2,1-5H3
InChIKeyLLSMLAKLZZFDSK-UHFFFAOYSA-N
XLogP7.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 57.07
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-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The IUPAC name of ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate (CID 10076615) is ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate.
What is the SMILES notation for ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The canonical SMILES for ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate is CCOC(=O)C(C[Si](C)(C)C)C(CCCCCCCCCCCCCOC1CCCCO1)OS(C)(=O)=O.
What is the InChIKey of ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
The InChIKey is LLSMLAKLZZFDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O7SSi/c1-6-32-28(29)25(24-37(3,4)5)26(35-36(2,30)31)20-16-14-12-10-8-7-9-11-13-15-18-22-33-27-21-17-19-23-34-27/h25-27H,6-24H2,1-5H3.
What are the key properties of ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate?
ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate has a molecular weight of 564.90 g/mol, XLogP of 7.07, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate is sourced from PubChem (CID 10076615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).