[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate

C25H30O7S — CID 139797003

IUPAC[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C25H30O7S/c1-14-5-9-17(10-6-14)33(27,28)32-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)31-25(26)30-20-4-2-3-11-29-20/h5-10,15-16,18-24H,2-4,11-13H2,1H3
InChIKeyCKHMMFRYMISUAK-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.21
Rot. Bonds5

About [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate

[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate (PubChem CID 139797003) has the molecular formula C25H30O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
PubChem CID139797003
Molecular FormulaC25H30O7S
Molecular Weight474.58 g/mol
Exact Mass474.17
IUPAC Name[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C25H30O7S/c1-14-5-9-17(10-6-14)33(27,28)32-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)31-25(26)30-20-4-2-3-11-29-20/h5-10,15-16,18-24H,2-4,11-13H2,1H3
InChIKeyCKHMMFRYMISUAK-UHFFFAOYSA-N
XLogP4.21
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Bicyclo[2.2.1]heptane-2-methanol, 6,6-ethylenedioxy-, p-toluenesulfonate
CID 607934
[(4S,9S)-6-butyl-4-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-yl] 4-methylbenzenesulfonate
CID 101012298
[(1R,2S,3S,4S)-3-(oxan-2-yloxy)-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 57251194
[(1R,2S,6R,7R,8S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-methylbenzenesulfonate
CID 122417920
Oxan-2-yl 5-(4-methylphenyl)sulfonyloxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797041
[5-(Oxan-2-yloxycarbonyloxy)-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
CID 139797074
[7-(Oxan-2-yloxycarbonyloxy)-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate
CID 139797113
[7-[(2-Methylpropan-2-yl)oxycarbonyloxy]-6-octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-enyl] 4-methylbenzenesulfonate
CID 139797121
[5-[(2-Methylpropan-2-yl)oxycarbonyloxy]-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl] 4-methylbenzenesulfonate
CID 139797170
[5-[(2-Methylpropan-2-yl)oxycarbonyloxy]-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate
CID 139797209
[16-[(2-Methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] 4-methylbenzenesulfonate
CID 139828826
[5-[(2-Methylpropan-2-yl)oxycarbonyloxy]-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl] 4-methylbenzenesulfonate
CID 139828831

Frequently Asked Questions

What is the IUPAC name of [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate (CID 139797003) is [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3CC(C2OC(=O)OC2CCCCO2)C2C4C=CC(C4)C32)cc1.
What is the InChIKey of [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
The InChIKey is CKHMMFRYMISUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O7S/c1-14-5-9-17(10-6-14)33(27,28)32-24-19-13-18(21-15-7-8-16(12-15)22(19)21)23(24)31-25(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 [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate?
[5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate has a molecular weight of 474.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(oxan-2-yloxycarbonyloxy)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139797003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).