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

C19H36O4Si — CID 11314294

IUPACmethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H](C)[C@@H](O)C1
InChIInChI=1S/C19H36O4Si/c1-12(2)14-10-15(13(3)16(20)11-14)17(18(21)22-7)23-24(8,9)19(4,5)6/h13-17,20H,1,10-11H2,2-9H3/t13-,14+,15+,16-,17+/m0/s1
InChIKeyCHTMLHQUHDITGY-JZAWBGDQSA-N
MW356.58 g/mol
LogP4.15
Rot. Bonds5

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

methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate (PubChem CID 11314294) has the molecular formula C19H36O4Si and a molecular weight of 356.58 g/mol. Its IUPAC name is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
PubChem CID11314294
Molecular FormulaC19H36O4Si
Molecular Weight356.58 g/mol
Exact Mass356.24
IUPAC Namemethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
SMILESC=C(C)[C@@H]1C[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H](C)[C@@H](O)C1
InChIInChI=1S/C19H36O4Si/c1-12(2)14-10-15(13(3)16(20)11-14)17(18(21)22-7)23-24(8,9)19(4,5)6/h13-17,20H,1,10-11H2,2-9H3/t13-,14+,15+,16-,17+/m0/s1
InChIKeyCHTMLHQUHDITGY-JZAWBGDQSA-N
XLogP4.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The IUPAC name of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate (CID 11314294) is methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate.
What is the SMILES notation for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The canonical SMILES for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate is C=C(C)[C@@H]1C[C@@H]([C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC)[C@H](C)[C@@H](O)C1.
What is the InChIKey of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
The InChIKey is CHTMLHQUHDITGY-JZAWBGDQSA-N. The full InChI is InChI=1S/C19H36O4Si/c1-12(2)14-10-15(13(3)16(20)11-14)17(18(21)22-7)23-24(8,9)19(4,5)6/h13-17,20H,1,10-11H2,2-9H3/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate?
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate has a molecular weight of 356.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(1R,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate is sourced from PubChem (CID 11314294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).