(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C24H31ClO2Si — CID 140513953

IUPAC(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(C(=O)O[Si](Cl)(c2ccccc2)C(C)(C)C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C24H31ClO2Si/c1-23(2,3)28(25,18-8-6-5-7-9-18)27-22(26)24(4)14-17-13-19(24)21-16-11-10-15(12-16)20(17)21/h5-11,15-17,19-21H,12-14H2,1-4H3
InChIKeyAWMKVDKKEHGXPU-UHFFFAOYSA-N
MW415.05 g/mol
LogP5.40
Rot. Bonds3

About (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 140513953) has the molecular formula C24H31ClO2Si and a molecular weight of 415.05 g/mol. Its IUPAC name is (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID140513953
Molecular FormulaC24H31ClO2Si
Molecular Weight415.05 g/mol
Exact Mass414.18
IUPAC Name(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC1(C(=O)O[Si](Cl)(c2ccccc2)C(C)(C)C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C24H31ClO2Si/c1-23(2,3)28(25,18-8-6-5-7-9-18)27-22(26)24(4)14-17-13-19(24)21-16-11-10-15(12-16)20(17)21/h5-11,15-17,19-21H,12-14H2,1-4H3
InChIKeyAWMKVDKKEHGXPU-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.05
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Analyze (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23593422
phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807422
9-methyl-9-phenylmethoxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139969688
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-morpholin-4-ylmethanone
CID 171770551
tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139805801
4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,5-dicarboxylic acid
CID 141049820
tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
CID 139797200
9-methyl-9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 162121013

Frequently Asked Questions

What is the IUPAC name of (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 140513953) is (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC1(C(=O)O[Si](Cl)(c2ccccc2)C(C)(C)C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is AWMKVDKKEHGXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO2Si/c1-23(2,3)28(25,18-8-6-5-7-9-18)27-22(26)24(4)14-17-13-19(24)21-16-11-10-15(12-16)20(17)21/h5-11,15-17,19-21H,12-14H2,1-4H3.
What are the key properties of (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 415.05 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 140513953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).