oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H30O6S — CID 139797041

IUPACoxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C25H30O6S/c1-14-5-9-17(10-6-14)32(27,28)31-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)25(26)30-20-4-2-3-11-29-20/h5-10,15-16,18-24H,2-4,11-13H2,1H3
InChIKeyXEXWDJUEWCUXFK-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.84
Rot. Bonds5

About oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 139797041) has the molecular formula C25H30O6S and a molecular weight of 458.58 g/mol. Its IUPAC name is oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID139797041
Molecular FormulaC25H30O6S
Molecular Weight458.58 g/mol
Exact Mass458.18
IUPAC Nameoxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C25H30O6S/c1-14-5-9-17(10-6-14)32(27,28)31-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)25(26)30-20-4-2-3-11-29-20/h5-10,15-16,18-24H,2-4,11-13H2,1H3
InChIKeyXEXWDJUEWCUXFK-UHFFFAOYSA-N
XLogP3.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 139797041) is oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is Cc1ccc(S(=O)(=O)OC2C3CC(C2C(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1.
What is the InChIKey of oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is XEXWDJUEWCUXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6S/c1-14-5-9-17(10-6-14)32(27,28)31-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)25(26)30-20-4-2-3-11-29-20/h5-10,15-16,18-24H,2-4,11-13H2,1H3.
What are the key properties of oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 139797041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).