ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate

C23H40O3Si — CID 134979982

IUPACethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
SMILESC=C1CC2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CC23C1CC[C@@H]3C(=O)OCC
InChIInChI=1S/C23H40O3Si/c1-10-25-20(24)17-12-11-16-15(2)13-18-19(22(6,7)14-23(16,17)18)26-27(8,9)21(3,4)5/h16-19H,2,10-14H2,1,3-9H3/t16?,17-,18?,19-,23?/m1/s1
InChIKeyWBXDCEVMAQDASO-CIHMXFDOSA-N
MW392.66 g/mol
LogP5.96
Rot. Bonds4

About ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate

ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate (PubChem CID 134979982) has the molecular formula C23H40O3Si and a molecular weight of 392.66 g/mol. Its IUPAC name is ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
PubChem CID134979982
Molecular FormulaC23H40O3Si
Molecular Weight392.66 g/mol
Exact Mass392.27
IUPAC Nameethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
SMILESC=C1CC2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CC23C1CC[C@@H]3C(=O)OCC
InChIInChI=1S/C23H40O3Si/c1-10-25-20(24)17-12-11-16-15(2)13-18-19(22(6,7)14-23(16,17)18)26-27(8,9)21(3,4)5/h16-19H,2,10-14H2,1,3-9H3/t16?,17-,18?,19-,23?/m1/s1
InChIKeyWBXDCEVMAQDASO-CIHMXFDOSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.66
LogP ≤ 55.96
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

methyl (2S,3R,4S,5S,6Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 102197769
methyl (2S,3R,4S,5S,6Z,8S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 134849312
ethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 134889141
ethyl (8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 134906216
ethyl (2R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 134980685
ethyl (8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 135050558
methyl (1S,2S,5S,6S,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2,10,10-trimethyltricyclo[6.3.0.01,5]undecane-6-carboxylate
CID 11153220
(1S,5S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-2-methylidenetricyclo[6.3.0.01,5]undecan-6-one
CID 11833740
methyl (1R,2S,3R,4S,5S,6Z,8R,11S,12R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,5,6,8,10-hexamethyltricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
CID 71681421

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate?
The IUPAC name of ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate (CID 134979982) is ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate.
What is the SMILES notation for ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate?
The canonical SMILES for ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate is C=C1CC2[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CC23C1CC[C@@H]3C(=O)OCC.
What is the InChIKey of ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate?
The InChIKey is WBXDCEVMAQDASO-CIHMXFDOSA-N. The full InChI is InChI=1S/C23H40O3Si/c1-10-25-20(24)17-12-11-16-15(2)13-18-19(22(6,7)14-23(16,17)18)26-27(8,9)21(3,4)5/h16-19H,2,10-14H2,1,3-9H3/t16?,17-,18?,19-,23?/m1/s1.
What are the key properties of ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate?
ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate has a molecular weight of 392.66 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate is sourced from PubChem (CID 134979982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).