tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

C23H28O6S — CID 139828953

IUPACtert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3OC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H28O6S/c1-12-5-9-15(10-6-12)30(25,26)29-21-18(22(24)28-23(2,3)4)19-16-13-7-8-14(11-13)17(16)20(21)27-19/h5-10,13-14,16-21H,11H2,1-4H3
InChIKeySUGLWDKQSBFMNW-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (PubChem CID 139828953) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
PubChem CID139828953
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Nametert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3OC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H28O6S/c1-12-5-9-15(10-6-12)30(25,26)29-21-18(22(24)28-23(2,3)4)19-16-13-7-8-14(11-13)17(16)20(21)27-19/h5-10,13-14,16-21H,11H2,1-4H3
InChIKeySUGLWDKQSBFMNW-UHFFFAOYSA-N
XLogP3.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The IUPAC name of tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (CID 139828953) is tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The canonical SMILES for tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is Cc1ccc(S(=O)(=O)OC2C3OC(C2C(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1.
What is the InChIKey of tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The InChIKey is SUGLWDKQSBFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-12-5-9-15(10-6-12)30(25,26)29-21-18(22(24)28-23(2,3)4)19-16-13-7-8-14(11-13)17(16)20(21)27-19/h5-10,13-14,16-21H,11H2,1-4H3.
What are the key properties of tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-(4-methylphenyl)sulfonyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is sourced from PubChem (CID 139828953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).