cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate

C20H38O3Si — CID 42611694

IUPACcis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(C)(C)C)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C20H38O3Si/c1-15-11-12-16(18(2,3)4)13-20(15,17(21)22-8)14-23-24(9,10)19(5,6)7/h16H,1,11-14H2,2-10H3/t16-,20-/m0/s1
InChIKeyUAJRUBKKMZPUHF-JXFKEZNVSA-N
MW354.61 g/mol
LogP5.57
Rot. Bonds4

About cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate

cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate (PubChem CID 42611694) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate
PubChem CID42611694
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Namecis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(C)(C)C)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C20H38O3Si/c1-15-11-12-16(18(2,3)4)13-20(15,17(21)22-8)14-23-24(9,10)19(5,6)7/h16H,1,11-14H2,2-10H3/t16-,20-/m0/s1
InChIKeyUAJRUBKKMZPUHF-JXFKEZNVSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate (CID 42611694) is cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate is C=C1CC[C@H](C(C)(C)C)C[C@@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate?
The InChIKey is UAJRUBKKMZPUHF-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-15-11-12-16(18(2,3)4)13-20(15,17(21)22-8)14-23-24(9,10)19(5,6)7/h16H,1,11-14H2,2-10H3/t16-,20-/m0/s1.
What are the key properties of cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate?
cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate has a molecular weight of 354.61 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,5S)-5-tert-butyl-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 42611694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).