(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one

C16H31NO4Si — CID 134836934

IUPAC(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one
SMILESCO/N=C(/C)[C@H]1CCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C16H31NO4Si/c1-11(17-20-6)12-9-10-13(18)15(14(12)19-5)21-22(7,8)16(2,3)4/h12,14-15H,9-10H2,1-8H3/b17-11-/t12-,14-,15+/m1/s1
InChIKeyAEQXXJUJFOYYAC-WKWFBXPOSA-N
MW329.51 g/mol
LogP3.39
Rot. Bonds5

About (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one

(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one (PubChem CID 134836934) has the molecular formula C16H31NO4Si and a molecular weight of 329.51 g/mol. Its IUPAC name is (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one
PubChem CID134836934
Molecular FormulaC16H31NO4Si
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one
SMILESCO/N=C(/C)[C@H]1CCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC
InChIInChI=1S/C16H31NO4Si/c1-11(17-20-6)12-9-10-13(18)15(14(12)19-5)21-22(7,8)16(2,3)4/h12,14-15H,9-10H2,1-8H3/b17-11-/t12-,14-,15+/m1/s1
InChIKeyAEQXXJUJFOYYAC-WKWFBXPOSA-N
XLogP3.39
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-1-[(1R,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-trimethylsilyloxycyclohex-3-en-1-yl]-N-methoxyethanimine
CID 134836943
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
(2R,3R,4S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(dimethoxymethyl)cyclopentan-1-one
CID 134886690
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
tert-butyl-[[(1S,2S,3S,5S)-2-methoxy-4-methylidene-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]-dimethylsilane
CID 59796127
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methylpyrrolidine-2,5-dione
CID 10981612
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 150106860
1-[(2R,3R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-methyloxan-2-yl]ethanone
CID 11141191
7-bicyclo[2.2.1]hept-2-enyloxy-tert-butyl-dimethylsilane
CID 15418774

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one?
The IUPAC name of (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one (CID 134836934) is (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one is CO/N=C(/C)[C@H]1CCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC.
What is the InChIKey of (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one?
The InChIKey is AEQXXJUJFOYYAC-WKWFBXPOSA-N. The full InChI is InChI=1S/C16H31NO4Si/c1-11(17-20-6)12-9-10-13(18)15(14(12)19-5)21-22(7,8)16(2,3)4/h12,14-15H,9-10H2,1-8H3/b17-11-/t12-,14-,15+/m1/s1.
What are the key properties of (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one?
(2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one has a molecular weight of 329.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]cyclohexan-1-one is sourced from PubChem (CID 134836934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).