ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate

C20H36O4Si — CID 57326932

IUPACethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
SMILESC=CCO[C@H]1C=C(C)CC[C@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H36O4Si/c1-9-13-23-17-14-16(3)11-12-20(17,18(21)22-10-2)15-24-25(7,8)19(4,5)6/h9,14,17H,1,10-13,15H2,2-8H3/t17-,20+/m0/s1
InChIKeyQFTVQJMFBUVDLJ-FXAWDEMLSA-N
MW368.59 g/mol
LogP4.87
Rot. Bonds8

About ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate

ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate (PubChem CID 57326932) has the molecular formula C20H36O4Si and a molecular weight of 368.59 g/mol. Its IUPAC name is ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
PubChem CID57326932
Molecular FormulaC20H36O4Si
Molecular Weight368.59 g/mol
Exact Mass368.24
IUPAC Nameethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
SMILESC=CCO[C@H]1C=C(C)CC[C@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C20H36O4Si/c1-9-13-23-17-14-16(3)11-12-20(17,18(21)22-10-2)15-24-25(7,8)19(4,5)6/h9,14,17H,1,10-13,15H2,2-8H3/t17-,20+/m0/s1
InChIKeyQFTVQJMFBUVDLJ-FXAWDEMLSA-N
XLogP4.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
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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Related Compounds

methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
ethyl (1S,2S)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 102275140
methyl (1S,2R,5R)-2-acetyloxy-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134889758
[tert-butyl(dimethyl)silyl] 2-[(2S,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134930555
[tert-butyl(dimethyl)silyl] 2-[(2S,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931472
[tert-butyl(dimethyl)silyl] 2-[(2R,3S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxy-2-oxoethyl]-6-methyl-3,6-dihydro-2H-pyran-3-yl]acetate
CID 134931795
(1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carbaldehyde
CID 134940097
ethyl (1S,2R)-4-methyl-1-(2-trimethylsilylethynyl)-2-trimethylsilyloxycyclohex-3-ene-1-carboxylate
CID 134980335
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983703
3-[Tert-butyl(dimethyl)silyl]oxypropyl 3-[2,5-dimethyl-3,6-dioxo-4-(3-oxo-3-prop-2-enoxypropyl)cyclohexa-1,4-dien-1-yl]-3-methylbutanoate
CID 20742526
methyl (1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 58682011
(3R,4S,5S,6S)-6-[(Z)-but-1-enyl]-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyloxan-2-one
CID 59891837

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate (CID 57326932) is ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate is C=CCO[C@H]1C=C(C)CC[C@]1(CO[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate?
The InChIKey is QFTVQJMFBUVDLJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H36O4Si/c1-9-13-23-17-14-16(3)11-12-20(17,18(21)22-10-2)15-24-25(7,8)19(4,5)6/h9,14,17H,1,10-13,15H2,2-8H3/t17-,20+/m0/s1.
What are the key properties of ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate?
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate has a molecular weight of 368.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 57326932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).