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

C16H29ClO2Si — CID 71573791

IUPAC(2R,3S,5S)-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+/m1/s1
InChIKeyOSJHEOAPAQIQCQ-INWMFGNUSA-N
MW316.95 g/mol
LogP4.93
Rot. Bonds3

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

(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 71573791) has the molecular formula C16H29ClO2Si and a molecular weight of 316.95 g/mol. Its IUPAC name is (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
PubChem CID71573791
Molecular FormulaC16H29ClO2Si
Molecular Weight316.95 g/mol
Exact Mass316.16
IUPAC Name(2R,3S,5S)-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+/m1/s1
InChIKeyOSJHEOAPAQIQCQ-INWMFGNUSA-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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Related Compounds

(2R,3S,5S)-2-chloro-2,3-dimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 158141437
tert-butyl-dimethyl-[[(1R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]silane
CID 87652053
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 124639963
methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
CID 140847785
(3aS,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-methoxyprop-1-enyl]-3a-methyl-6-prop-1-en-2-yl-5,6,7,7a-tetrahydro-1H-inden-4-one
CID 101356463
(2R,3R,5R)-2,3-dimethyl-5-prop-1-en-2-yl-2-(trimethylsilyloxymethyl)cyclohexan-1-one
CID 102122535
5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 140847786
(1R,4R)-1-amino-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 146180396
(1S,4S,6R)-1-methyl-4-prop-1-en-2-ylbicyclo[4.1.0]heptan-2-one
CID 102385862
tert-butyl-[(3S,5S)-2,3-dimethyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
CID 11652059
(1R,2R,4R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-1-(3-methylbut-2-enyl)-4-prop-1-en-2-ylcyclohexan-1-ol
CID 135026332
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one (CID 71573791) is (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for (2R,3S,5S)-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 (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is OSJHEOAPAQIQCQ-INWMFGNUSA-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+/m1/s1.
What are the key properties of (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one?
(2R,3S,5S)-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 (2R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-chloro-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 71573791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).