tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

C24H40O3Si — CID 57380350

IUPACtert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESC[C@H]1CCC=CC2=C(O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H](C(=O)OC(C)(C)C)[C@@]21C3
InChIInChI=1S/C24H40O3Si/c1-16-12-10-11-13-18-20(27-28(8,9)23(5,6)7)17-14-19(24(16,18)15-17)21(25)26-22(2,3)4/h11,13,16-17,19H,10,12,14-15H2,1-9H3/t16-,17+,19+,24+/m0/s1
InChIKeyVTIBMGYQMOWCCZ-SPMMERNZSA-N
MW404.67 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (PubChem CID 57380350) has the molecular formula C24H40O3Si and a molecular weight of 404.67 g/mol. Its IUPAC name is tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
PubChem CID57380350
Molecular FormulaC24H40O3Si
Molecular Weight404.67 g/mol
Exact Mass404.27
IUPAC Nametert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESC[C@H]1CCC=CC2=C(O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H](C(=O)OC(C)(C)C)[C@@]21C3
InChIInChI=1S/C24H40O3Si/c1-16-12-10-11-13-18-20(27-28(8,9)23(5,6)7)17-14-19(24(16,18)15-17)21(25)26-22(2,3)4/h11,13,16-17,19H,10,12,14-15H2,1-9H3/t16-,17+,19+,24+/m0/s1
InChIKeyVTIBMGYQMOWCCZ-SPMMERNZSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (CID 57380350) is tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is C[C@H]1CCC=CC2=C(O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@H](C(=O)OC(C)(C)C)[C@@]21C3.
What is the InChIKey of tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The InChIKey is VTIBMGYQMOWCCZ-SPMMERNZSA-N. The full InChI is InChI=1S/C24H40O3Si/c1-16-12-10-11-13-18-20(27-28(8,9)23(5,6)7)17-14-19(24(16,18)15-17)21(25)26-22(2,3)4/h11,13,16-17,19H,10,12,14-15H2,1-9H3/t16-,17+,19+,24+/m0/s1.
What are the key properties of tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate has a molecular weight of 404.67 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,9R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is sourced from PubChem (CID 57380350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).