[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane

C20H36O2Si — CID 10427153

IUPAC[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane
SMILESCC1(C)COC2(OC1)[C@H](/C1=C/CCCCCC1)[C@@H]2C[Si](C)(C)C
InChIInChI=1S/C20H36O2Si/c1-19(2)14-21-20(22-15-19)17(13-23(3,4)5)18(20)16-11-9-7-6-8-10-12-16/h11,17-18H,6-10,12-15H2,1-5H3/b16-11+/t17-,18+/m0/s1
InChIKeyNZHUXJSGHVCWCY-HDMCBDBWSA-N
MW336.59 g/mol
LogP5.62
Rot. Bonds3

About [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane

[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane (PubChem CID 10427153) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane.

Molecular Properties

Compound Name[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane
PubChem CID10427153
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane
SMILESCC1(C)COC2(OC1)[C@H](/C1=C/CCCCCC1)[C@@H]2C[Si](C)(C)C
InChIInChI=1S/C20H36O2Si/c1-19(2)14-21-20(22-15-19)17(13-23(3,4)5)18(20)16-11-9-7-6-8-10-12-16/h11,17-18H,6-10,12-15H2,1-5H3/b16-11+/t17-,18+/m0/s1
InChIKeyNZHUXJSGHVCWCY-HDMCBDBWSA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane?
The IUPAC name of [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane (CID 10427153) is [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane.
What is the SMILES notation for [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane?
The canonical SMILES for [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane is CC1(C)COC2(OC1)[C@H](/C1=C/CCCCCC1)[C@@H]2C[Si](C)(C)C.
What is the InChIKey of [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane?
The InChIKey is NZHUXJSGHVCWCY-HDMCBDBWSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-19(2)14-21-20(22-15-19)17(13-23(3,4)5)18(20)16-11-9-7-6-8-10-12-16/h11,17-18H,6-10,12-15H2,1-5H3/b16-11+/t17-,18+/m0/s1.
What are the key properties of [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane?
[(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane has a molecular weight of 336.59 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[(1E)-cycloocten-1-yl]-6,6-dimethyl-4,8-dioxaspiro[2.5]octan-1-yl]methyl-trimethylsilane is sourced from PubChem (CID 10427153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).