tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate

C33H36O2 — CID 163966374

IUPACtert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3(C4C=CC=CC4)CC4(c5ccccc5)CC(c5ccccc5)(C1)C24C3
InChIInChI=1S/C33H36O2/c1-28(2,3)35-27(34)32-20-29(24-13-7-4-8-14-24)19-30(25-15-9-5-10-16-25)22-31(23-32,33(30,32)21-29)26-17-11-6-12-18-26/h4-13,15-18,24H,14,19-23H2,1-3H3
InChIKeySMDNGCLBIFFRLS-UHFFFAOYSA-N
MW464.65 g/mol
LogP7.30
Rot. Bonds4

About tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate

tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate (PubChem CID 163966374) has the molecular formula C33H36O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
PubChem CID163966374
Molecular FormulaC33H36O2
Molecular Weight464.65 g/mol
Exact Mass464.27
IUPAC Nametert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3(C4C=CC=CC4)CC4(c5ccccc5)CC(c5ccccc5)(C1)C24C3
InChIInChI=1S/C33H36O2/c1-28(2,3)35-27(34)32-20-29(24-13-7-4-8-14-24)19-30(25-15-9-5-10-16-25)22-31(23-32,33(30,32)21-29)26-17-11-6-12-18-26/h4-13,15-18,24H,14,19-23H2,1-3H3
InChIKeySMDNGCLBIFFRLS-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate with MolForge

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Related Compounds

methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 46233486
methyl (1R,4S,5R,9S,10S,13R,14S)-4,5,9-trimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 54583914
CID 129319344
CID 129319344
[1-(4-Methylphenyl)-5-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,2-difluoropropanoate
CID 91384660
2-[4-(4-Fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
Methyl 5-(fluoromethyl)-3-phenyltetracyclo[5.2.1.03,8.05,8]decane-1-carboxylate
CID 163848532
Dimethyl 10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,12-dicarboxylate
CID 11133739
dimethyl (1R,9S)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate;dimethyl (1S,9R)-12-methylidenetricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 139041662
Methyl 12-methyl-10,11-diphenyltetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9-carboxylate
CID 15372334
Tert-butyl 3-cyclohexyl-3-[9-[1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]fluoren-9-yl]propanoate
CID 66958195
Tert-butyl 2-[1-[9-[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]ethyl]fluoren-9-yl]ethyl]cyclohexane-1-carboxylate
CID 66958199
2-(10-Oxo-4-phenyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl)acetic acid
CID 71128935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The IUPAC name of tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate (CID 163966374) is tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate.
What is the SMILES notation for tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The canonical SMILES for tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate is CC(C)(C)OC(=O)C12CC3(C4C=CC=CC4)CC4(c5ccccc5)CC(c5ccccc5)(C1)C24C3.
What is the InChIKey of tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
The InChIKey is SMDNGCLBIFFRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O2/c1-28(2,3)35-27(34)32-20-29(24-13-7-4-8-14-24)19-30(25-15-9-5-10-16-25)22-31(23-32,33(30,32)21-29)26-17-11-6-12-18-26/h4-13,15-18,24H,14,19-23H2,1-3H3.
What are the key properties of tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate?
tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate has a molecular weight of 464.65 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyclohexa-2,4-dien-1-yl-5,7-diphenyltetracyclo[5.2.1.03,8.05,8]decane-3-carboxylate is sourced from PubChem (CID 163966374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).