methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate

C17H30O4Si — CID 102066658

IUPACmethyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C17H30O4Si/c1-8-9-13-14(16(19)20-5)10-12(18)11-15(13)21-22(6,7)17(2,3)4/h8,13-15H,1,9-11H2,2-7H3/t13-,14+,15+/m1/s1
InChIKeyRAVZQZZEYIQHBT-ILXRZTDVSA-N
MW326.51 g/mol
LogP3.72
Rot. Bonds5

About methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate

methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 102066658) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
PubChem CID102066658
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@@H]1C(=O)OC
InChIInChI=1S/C17H30O4Si/c1-8-9-13-14(16(19)20-5)10-12(18)11-15(13)21-22(6,7)17(2,3)4/h8,13-15H,1,9-11H2,2-7H3/t13-,14+,15+/m1/s1
InChIKeyRAVZQZZEYIQHBT-ILXRZTDVSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylcyclohexane-1-carboxylate
CID 102066665
methyl (2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-prop-2-enylpyrrolidine-2-carboxylate
CID 138966247
4-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enyl-3-trimethylsilylcarbonylcyclopentan-1-one
CID 139655439
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
prop-2-enyl (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxy-2-oxoethyl)-2-oxooxane-3-carboxylate
CID 71545558
(3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methylcyclohexan-1-one
CID 11165096
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxycyclohexan-1-one;3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-trimethylsilyloxycyclohexan-1-one;tetramethylsilane
CID 91070116
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
N-[(1R,2R,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-4-oxocyclohexyl]-2,2,2-trifluoroacetamide
CID 101216486

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate (CID 102066658) is methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is RAVZQZZEYIQHBT-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-8-9-13-14(16(19)20-5)10-12(18)11-15(13)21-22(6,7)17(2,3)4/h8,13-15H,1,9-11H2,2-7H3/t13-,14+,15+/m1/s1.
What are the key properties of methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate?
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 326.51 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 102066658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).