methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate

C27H36O3Si — CID 102593768

IUPACmethyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C
InChIInChI=1S/C27H36O3Si/c1-21-19-22(17-18-27(21,5)25(28)29-6)20-30-31(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21H,17-18,20H2,1-6H3/t21-,27-/m1/s1
InChIKeyYOEIKCYINYCOPP-JIPXPUAJSA-N
MW436.67 g/mol
LogP5.10
Rot. Bonds6

About methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate

methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 102593768) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID102593768
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Namemethyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C
InChIInChI=1S/C27H36O3Si/c1-21-19-22(17-18-27(21,5)25(28)29-6)20-30-31(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21H,17-18,20H2,1-6H3/t21-,27-/m1/s1
InChIKeyYOEIKCYINYCOPP-JIPXPUAJSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.10
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'}

Analyze methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carbaldehyde
CID 102593766
methyl 4-[[tert-butyl(diphenyl)silyl]oxymethyl]bicyclo[2.2.2]octane-1-carboxylate
CID 142526845
methyl (1R,2R)-2-acetyloxy-1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopent-3-ene-1-carboxylate
CID 67024439
methyl (3S,8R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 167381104
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
methyl (1S,3R,4R,5S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methylbicyclo[3.1.0]hexane-1-carboxylate
CID 11625671
1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl] N-methylcarbamate
CID 91395092
methyl (1S,5S,6S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-bis(methoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 102039676
tert-butyl 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyrrol-1-ium-1-carboxylate
CID 102074695
methyl (1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxy]-2-methylcyclohex-3-ene-1-carboxylate
CID 102211158

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate (CID 102593768) is methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C)CCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)=C[C@H]1C.
What is the InChIKey of methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is YOEIKCYINYCOPP-JIPXPUAJSA-N. The full InChI is InChI=1S/C27H36O3Si/c1-21-19-22(17-18-27(21,5)25(28)29-6)20-30-31(26(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,19,21H,17-18,20H2,1-6H3/t21-,27-/m1/s1.
What are the key properties of methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 436.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102593768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).