methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate

C17H28O3Si — CID 11243781

IUPACmethyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=CC23[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]13
InChIInChI=1S/C17H28O3Si/c1-16(2,3)21(5,6)20-13-8-7-11-14(15(18)19-4)12-9-10-17(11,12)13/h9-14H,7-8H2,1-6H3/t11-,12-,13+,14-,17?/m0/s1
InChIKeyNLCLQSWQSRFISG-CLDVFSPQSA-N
MW308.49 g/mol
LogP3.76
Rot. Bonds3

About methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate

methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate (PubChem CID 11243781) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
PubChem CID11243781
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Namemethyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=CC23[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]13
InChIInChI=1S/C17H28O3Si/c1-16(2,3)21(5,6)20-13-8-7-11-14(15(18)19-4)12-9-10-17(11,12)13/h9-14H,7-8H2,1-6H3/t11-,12-,13+,14-,17?/m0/s1
InChIKeyNLCLQSWQSRFISG-CLDVFSPQSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.76
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 (4S,5S,6S,9R)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 11127138
methyl (4R,5R,6R,9R)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 11344565
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
methyl (2R,5S,6S,7S)-1-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-7-ethenyl-2-hydroxybicyclo[3.2.0]heptane-6-carboxylate
CID 10982126
(3aS,6aR,7S,9aR)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11416827
(3aS,6aS,7S,9aR)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11739603
(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 11772501
methyl (4S,5S,6S,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 15807647
methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 15807648
methyl (4R,5R,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
CID 15807649
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 methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The IUPAC name of methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate (CID 11243781) is methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate is COC(=O)[C@@H]1[C@@H]2C=CC23[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]13.
What is the InChIKey of methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The InChIKey is NLCLQSWQSRFISG-CLDVFSPQSA-N. The full InChI is InChI=1S/C17H28O3Si/c1-16(2,3)21(5,6)20-13-8-7-11-14(15(18)19-4)12-9-10-17(11,12)13/h9-14H,7-8H2,1-6H3/t11-,12-,13+,14-,17?/m0/s1.
What are the key properties of methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6S,9R)-9-[tert-butyl(dimethyl)silyl]oxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate is sourced from PubChem (CID 11243781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).