(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

C16H30O2Si — CID 124639963

IUPAC(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O2Si/c1-11(2)13-9-14(17)12(3)15(10-13)18-19(7,8)16(4,5)6/h12-13,15H,1,9-10H2,2-8H3/t12-,13-,15-/m1/s1
InChIKeyFBRFYEGPCQCZFI-UMVBOHGHSA-N
MW282.50 g/mol
LogP4.57
Rot. Bonds3

About (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one

(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 124639963) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID124639963
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H30O2Si/c1-11(2)13-9-14(17)12(3)15(10-13)18-19(7,8)16(4,5)6/h12-13,15H,1,9-10H2,2-8H3/t12-,13-,15-/m1/s1
InChIKeyFBRFYEGPCQCZFI-UMVBOHGHSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.57
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 (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 124639963) is (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is FBRFYEGPCQCZFI-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11(2)13-9-14(17)12(3)15(10-13)18-19(7,8)16(4,5)6/h12-13,15H,1,9-10H2,2-8H3/t12-,13-,15-/m1/s1.
What are the key properties of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 124639963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).