(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one

C24H48O2Si2 — CID 135068100

IUPAC(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one
SMILESCCCCCCC[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C
InChIInChI=1S/C24H48O2Si2/c1-10-11-12-13-14-15-20-18-21(25)16-17-22(19-23(20)27(5,6)7)26-28(8,9)24(2,3)4/h19-20,23H,10-18H2,1-9H3/b22-19+/t20-,23+/m1/s1
InChIKeyCNDXZYKTINQSIB-LNOXEYCCSA-N
MW424.82 g/mol
LogP8.33
Rot. Bonds9

About (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one

(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one (PubChem CID 135068100) has the molecular formula C24H48O2Si2 and a molecular weight of 424.82 g/mol. Its IUPAC name is (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one.

Molecular Properties

Compound Name(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one
PubChem CID135068100
Molecular FormulaC24H48O2Si2
Molecular Weight424.82 g/mol
Exact Mass424.32
IUPAC Name(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one
SMILESCCCCCCC[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C
InChIInChI=1S/C24H48O2Si2/c1-10-11-12-13-14-15-20-18-21(25)16-17-22(19-23(20)27(5,6)7)26-28(8,9)24(2,3)4/h19-20,23H,10-18H2,1-9H3/b22-19+/t20-,23+/m1/s1
InChIKeyCNDXZYKTINQSIB-LNOXEYCCSA-N
XLogP8.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.82
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one?
The IUPAC name of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one (CID 135068100) is (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one.
What is the SMILES notation for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one?
The canonical SMILES for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one is CCCCCCC[C@@H]1CC(=O)CC/C(O[Si](C)(C)C(C)(C)C)=C\[C@@H]1[Si](C)(C)C.
What is the InChIKey of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one?
The InChIKey is CNDXZYKTINQSIB-LNOXEYCCSA-N. The full InChI is InChI=1S/C24H48O2Si2/c1-10-11-12-13-14-15-20-18-21(25)16-17-22(19-23(20)27(5,6)7)26-28(8,9)24(2,3)4/h19-20,23H,10-18H2,1-9H3/b22-19+/t20-,23+/m1/s1.
What are the key properties of (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one?
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one has a molecular weight of 424.82 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one is sourced from PubChem (CID 135068100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).