methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate

C18H36O4Si — CID 10593587

IUPACmethyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCO
InChIInChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-10-18(4,11-12-19)14(15)13-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1
InChIKeyORGGVZJMFHAXEG-RKVPGOIHSA-N
MW344.57 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate

methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate (PubChem CID 10593587) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate
PubChem CID10593587
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Namemethyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCO
InChIInChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-10-18(4,11-12-19)14(15)13-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1
InChIKeyORGGVZJMFHAXEG-RKVPGOIHSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate with MolForge

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Related Compounds

SL-176
CID 122189279
3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoic acid
CID 10947445
methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
(1R,3S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2,2-dimethylcyclohexane-1-carbaldehyde
CID 11695128
ethyl 2-[(1R,2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-5-hydroxyhexyl]-3-oxocyclohexyl]acetate
CID 44244362
methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
CID 11301541
ethyl (1S,3S,5S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxycyclohexane-1-carboxylate
CID 21725789
Methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate
CID 66702099
2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoic acid
CID 141119660
2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoic acid
CID 141123282
2-Tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 173648851
4-[Tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethyl)cyclohexane-1-carboxylic acid
CID 173655437

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate (CID 10593587) is methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate is COC(=O)C[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@@]1(C)CCO.
What is the InChIKey of methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate?
The InChIKey is ORGGVZJMFHAXEG-RKVPGOIHSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)22-15-9-8-10-18(4,11-12-19)14(15)13-16(20)21-5/h14-15,19H,8-13H2,1-7H3/t14-,15-,18+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate?
methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate has a molecular weight of 344.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethyl)-2-methylcyclohexyl]acetate is sourced from PubChem (CID 10593587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).