cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate

C17H32O3Si — CID 11781947

IUPACcis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C17H32O3Si/c1-8-12-17(20-21(6,7)16(2,3)4)13-10-9-11-14(17)15(18)19-5/h8,14H,1,9-13H2,2-7H3/t14-,17+/m1/s1
InChIKeyXOLDZQWLPHCODS-PBHICJAKSA-N
MW312.53 g/mol
LogP4.69
Rot. Bonds5

About cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate

cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 11781947) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
PubChem CID11781947
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Namecis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@@H]1C(=O)OC
InChIInChI=1S/C17H32O3Si/c1-8-12-17(20-21(6,7)16(2,3)4)13-10-9-11-14(17)15(18)19-5/h8,14H,1,9-13H2,2-7H3/t14-,17+/m1/s1
InChIKeyXOLDZQWLPHCODS-PBHICJAKSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.69
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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Related Compounds

trans-methyl (1R,2R)-2-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 11120961
trans-ethyl (1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxylate
CID 10893195
Ethyl 2-prop-2-enyl-2-trimethylsilyloxycyclododecane-1-carboxylate
CID 11014077
methyl (2S)-2-[(2S,5S,6S)-6-[(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-5-en-2-yl]-5-methyloxan-2-yl]propanoate
CID 11475450
trans-methyl (1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 15214228
ethyl 2-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
CID 46894845
ethyl 2-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]-2-methylpropanoate
CID 46894947
cis-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate
CID 101714243
methyl 2-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexyl]acetate
CID 101714244
dimethyl (2S)-2-[(E)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexane-1,1-dicarboxylate
CID 101738779
3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]-5-methyl-3H-furan-2-one
CID 102254226
dimethyl (2S)-2-[(Z)-2-[tert-butyl(dimethyl)silyl]ethenyl]cyclohexane-1,1-dicarboxylate
CID 177386003

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate (CID 11781947) is cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@]1(O[Si](C)(C)C(C)(C)C)CCCC[C@@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is XOLDZQWLPHCODS-PBHICJAKSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-8-12-17(20-21(6,7)16(2,3)4)13-10-9-11-14(17)15(18)19-5/h8,14H,1,9-13H2,2-7H3/t14-,17+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate?
cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 312.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 11781947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).