methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate

C16H32O4Si — CID 11301541

IUPACmethyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C
InChIInChI=1S/C16H32O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h11-14,17H,8-10H2,1-7H3/t11-,12-,13+,14-/m0/s1
InChIKeyJSAOIXICRVKMPF-FQUUOJAGSA-N
MW316.51 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate

methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate (PubChem CID 11301541) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
PubChem CID11301541
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Namemethyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C
InChIInChI=1S/C16H32O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h11-14,17H,8-10H2,1-7H3/t11-,12-,13+,14-/m0/s1
InChIKeyJSAOIXICRVKMPF-FQUUOJAGSA-N
XLogP3.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.35
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,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate
CID 134830497
(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexan-1-olate
CID 134830498
2-[3-Acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 18471526
2-[(1S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexyl]acetic acid
CID 21334997
2-[(1S,3R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335001
2-[(1S,3R,5R)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335003
2-[(1S,3R,5S)-3-acetyloxy-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetic acid
CID 21335005
[(1S,3R,4aS,7S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] (2R)-2-methylbutanoate
CID 67860980
2-Methylbutanoic acid, 3-[[(1,1-dimethyl-ethyl)dimethylsilyl]oxy]decahydro-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
CID 77368066
Ethyl 2,4-dihydroxy-6-methylcyclohexane-1-carboxylate
CID 89658788
2-[(1R,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexyl]acetic acid
CID 91175070
Ethyl 2,4-dihydroxy-6-propylcyclohexane-1-carboxylate
CID 141275271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The IUPAC name of methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate (CID 11301541) is methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate is COC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@H]1C.
What is the InChIKey of methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
The InChIKey is JSAOIXICRVKMPF-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-11-12(9-15(18)19-5)8-13(10-14(11)17)20-21(6,7)16(2,3)4/h11-14,17H,8-10H2,1-7H3/t11-,12-,13+,14-/m0/s1.
What are the key properties of methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate?
methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate has a molecular weight of 316.51 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylcyclohexyl]acetate is sourced from PubChem (CID 11301541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).