trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate

C19H36O3Si — CID 10893195

IUPACtrans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-8-10-12-15-13-11-14-16(18(20)21-9-2)17(15)22-23(6,7)19(3,4)5/h8,15-17H,1,9-14H2,2-7H3/t15-,16+,17?/m0/s1
InChIKeyZCDLWGURFXIVIV-RTKIROINSA-N
MW340.58 g/mol
LogP5.32
Rot. Bonds7

About trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate

trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate (PubChem CID 10893195) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
PubChem CID10893195
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nametrans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
SMILESC=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-8-10-12-15-13-11-14-16(18(20)21-9-2)17(15)22-23(6,7)19(3,4)5/h8,15-17H,1,9-14H2,2-7H3/t15-,16+,17?/m0/s1
InChIKeyZCDLWGURFXIVIV-RTKIROINSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.32
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 trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 11150688
Ethyl 2,6-dimethyl-2-prop-2-enyl-3-triethylsilyloxyhept-6-enoate
CID 10893618
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
1-[(2S,3R,6S)-6-prop-2-enyl-2-[2-tri(propan-2-yl)silyloxyethyl]oxan-3-yl]ethanone
CID 11624849
(2R,3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylnon-8-enoic acid
CID 24767554
(4R,6S)-4-[(E)-2-tributylstannylethenyl]-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 138981339
Diethyl 2-[1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]prop-2-enyl]propanedioate
CID 19904697
Diethyl 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-methylideneheptyl]propanedioate
CID 19904720
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(4R,9E,11S)-7-methoxy-7,11-dimethyl-4-triethylsilyloxy-1-oxacyclododec-9-en-2-one
CID 71095201
methyl (2R)-2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-15-enyl]hexacosanoate
CID 87319057

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate (CID 10893195) is trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate is C=CCC[C@H]1CCC[C@@H](C(=O)OCC)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
The InChIKey is ZCDLWGURFXIVIV-RTKIROINSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-8-10-12-15-13-11-14-16(18(20)21-9-2)17(15)22-23(6,7)19(3,4)5/h8,15-17H,1,9-14H2,2-7H3/t15-,16+,17?/m0/s1.
What are the key properties of trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate?
trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate has a molecular weight of 340.58 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 10893195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).