methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate

C17H32O4Si — CID 58682000

IUPACmethyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)CO
InChIInChI=1S/C17H32O4Si/c1-15(2,3)22(7,8)21-13-10-9-11-16(4,12-18)17(13,5)14(19)20-6/h9-10,13,18H,11-12H2,1-8H3/t13-,16+,17-/m0/s1
InChIKeyBYQGFKXLIVWKAU-XKQJLSEDSA-N
MW328.53 g/mol
LogP3.51
Rot. Bonds4

About methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate

methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 58682000) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID58682000
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Namemethyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)CO
InChIInChI=1S/C17H32O4Si/c1-15(2,3)22(7,8)21-13-10-9-11-16(4,12-18)17(13,5)14(19)20-6/h9-10,13,18H,11-12H2,1-8H3/t13-,16+,17-/m0/s1
InChIKeyBYQGFKXLIVWKAU-XKQJLSEDSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.51
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 (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate (CID 58682000) is methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C=CC[C@]1(C)CO.
What is the InChIKey of methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is BYQGFKXLIVWKAU-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-15(2,3)22(7,8)21-13-10-9-11-16(4,12-18)17(13,5)14(19)20-6/h9-10,13,18H,11-12H2,1-8H3/t13-,16+,17-/m0/s1.
What are the key properties of methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 328.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,6-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58682000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).