[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate

C24H30O6S — CID 139797209

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C24H30O6S/c1-13-5-9-16(10-6-13)31(26,27)30-22-18-12-17(19-14-7-8-15(11-14)20(18)19)21(22)28-23(25)29-24(2,3)4/h5-10,14-15,17-22H,11-12H2,1-4H3
InChIKeyOXXXHFRVYLAYHZ-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.48
Rot. Bonds4

About [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate

[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate (PubChem CID 139797209) has the molecular formula C24H30O6S and a molecular weight of 446.57 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
PubChem CID139797209
Molecular FormulaC24H30O6S
Molecular Weight446.57 g/mol
Exact Mass446.18
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C24H30O6S/c1-13-5-9-16(10-6-13)31(26,27)30-22-18-12-17(19-14-7-8-15(11-14)20(18)19)21(22)28-23(25)29-24(2,3)4/h5-10,14-15,17-22H,11-12H2,1-4H3
InChIKeyOXXXHFRVYLAYHZ-UHFFFAOYSA-N
XLogP4.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate 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 [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate (CID 139797209) is [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC(C)(C)C)C2C4C=CC(C4)C32)cc1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The InChIKey is OXXXHFRVYLAYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6S/c1-13-5-9-16(10-6-13)31(26,27)30-22-18-12-17(19-14-7-8-15(11-14)20(18)19)21(22)28-23(25)29-24(2,3)4/h5-10,14-15,17-22H,11-12H2,1-4H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate has a molecular weight of 446.57 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139797209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).