methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate

C18H34O3Si — CID 102465251

IUPACmethyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@H]2CCCCC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-13-14-11-9-8-10-12-18(14,15(13)16(19)20-5)21-22(6,7)17(2,3)4/h13-15H,8-12H2,1-7H3/t13-,14-,15-,18+/m0/s1
InChIKeyUXBJEBXTZBIXNO-YRBFXIGRSA-N
MW326.55 g/mol
LogP4.77
Rot. Bonds3

About methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate

methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate (PubChem CID 102465251) has the molecular formula C18H34O3Si and a molecular weight of 326.55 g/mol. Its IUPAC name is methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate
PubChem CID102465251
Molecular FormulaC18H34O3Si
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Namemethyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)[C@@H]2CCCCC[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O3Si/c1-13-14-11-9-8-10-12-18(14,15(13)16(19)20-5)21-22(6,7)17(2,3)4/h13-15H,8-12H2,1-7H3/t13-,14-,15-,18+/m0/s1
InChIKeyUXBJEBXTZBIXNO-YRBFXIGRSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 11751245
2,2,2-trifluoroethyl (1S,7R,8R)-7-tri(propan-2-yl)silyloxybicyclo[5.2.0]nonane-8-carboxylate
CID 24744873
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 101371470
2,2,2-trifluoroethyl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 101441847
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 134918796
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 134918929
methyl (1S,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxybicyclo[5.2.0]nonane-8-carboxylate
CID 59672154
(1R*,7S*,9R*)-1-(tert-butyldimethylsiloxy)-9-methoxycarbonyl-bicyclo[5.2.0]nonane
CID 59672168
methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]heptane-6-carboxylate
CID 59672169
methyl (1S,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-methylbicyclo[5.2.0]nonane-8-carboxylate
CID 59672174
trans-methyl (1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-propan-2-ylcyclobutane-1-carboxylate
CID 102465250
methyl (1S,5R,6R,7S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methylbicyclo[3.2.0]heptane-6-carboxylate
CID 134901506

Frequently Asked Questions

What is the IUPAC name of methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate?
The IUPAC name of methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate (CID 102465251) is methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate.
What is the SMILES notation for methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate?
The canonical SMILES for methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate is COC(=O)[C@@H]1[C@@H](C)[C@@H]2CCCCC[C@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate?
The InChIKey is UXBJEBXTZBIXNO-YRBFXIGRSA-N. The full InChI is InChI=1S/C18H34O3Si/c1-13-14-11-9-8-10-12-18(14,15(13)16(19)20-5)21-22(6,7)17(2,3)4/h13-15H,8-12H2,1-7H3/t13-,14-,15-,18+/m0/s1.
What are the key properties of methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate?
methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate has a molecular weight of 326.55 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-methylbicyclo[5.2.0]nonane-8-carboxylate is sourced from PubChem (CID 102465251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).