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

C16H29ClO2Si — CID 135074346

IUPAC(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(Cl)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H29ClO2Si/c1-11(2)12-9-13(18)16(6,17)14(10-12)19-20(7,8)15(3,4)5/h12,14H,1,9-10H2,2-8H3/t12-,14+,16+/m0/s1
InChIKeyOSJHEOAPAQIQCQ-JGGQBBKZSA-N
MW316.95 g/mol
LogP4.93
Rot. Bonds3

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

(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 135074346) has the molecular formula C16H29ClO2Si and a molecular weight of 316.95 g/mol. Its IUPAC name is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID135074346
Molecular FormulaC16H29ClO2Si
Molecular Weight316.95 g/mol
Exact Mass316.16
IUPAC Name(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)[C@H]1CC(=O)[C@@](C)(Cl)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H29ClO2Si/c1-11(2)12-9-13(18)16(6,17)14(10-12)19-20(7,8)15(3,4)5/h12,14H,1,9-10H2,2-8H3/t12-,14+,16+/m0/s1
InChIKeyOSJHEOAPAQIQCQ-JGGQBBKZSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.95
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 135074346) is (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is C=C(C)[C@H]1CC(=O)[C@@](C)(Cl)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is OSJHEOAPAQIQCQ-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H29ClO2Si/c1-11(2)12-9-13(18)16(6,17)14(10-12)19-20(7,8)15(3,4)5/h12,14H,1,9-10H2,2-8H3/t12-,14+,16+/m0/s1.
What are the key properties of (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 316.95 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 135074346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).