[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate

C26H26O6S2 — CID 14063927

IUPAC[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2[C@H]3C=C[C@H]4C(OS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@@H]2C5C34)cc1
InChIInChI=1S/C26H26O6S2/c1-15-3-7-17(8-4-15)33(27,28)31-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)32-34(29,30)18-9-5-16(2)6-10-18/h3-14,19-26H,1-2H3/t19-,20+,21+,22-,23?,24?,25?,26?
InChIKeyXZCIFUZDKVXONG-QIKNZOTHSA-N
MW498.62 g/mol
LogP4.02
Rot. Bonds6

About [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate

[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate (PubChem CID 14063927) has the molecular formula C26H26O6S2 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
PubChem CID14063927
Molecular FormulaC26H26O6S2
Molecular Weight498.62 g/mol
Exact Mass498.12
IUPAC Name[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2[C@H]3C=C[C@H]4C(OS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@@H]2C5C34)cc1
InChIInChI=1S/C26H26O6S2/c1-15-3-7-17(8-4-15)33(27,28)31-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)32-34(29,30)18-9-5-16(2)6-10-18/h3-14,19-26H,1-2H3/t19-,20+,21+,22-,23?,24?,25?,26?
InChIKeyXZCIFUZDKVXONG-QIKNZOTHSA-N
XLogP4.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.02
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'}

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Related Compounds

[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,4R,5R,6R,7S,8S,9S,10R)-6-[(4-methylphenyl)sulfonyloxymethyl]-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-enyl]methyl 4-methylbenzenesulfonate
CID 98557760
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
[(1R)-4-oxocyclopent-2-en-1-yl] 4-methylbenzenesulfonate
CID 12702303
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate (CID 14063927) is [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2[C@H]3C=C[C@H]4C(OS(=O)(=O)c5ccc(C)cc5)[C@H]5C=C[C@@H]2C5C34)cc1.
What is the InChIKey of [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate?
The InChIKey is XZCIFUZDKVXONG-QIKNZOTHSA-N. The full InChI is InChI=1S/C26H26O6S2/c1-15-3-7-17(8-4-15)33(27,28)31-25-19-11-13-21-23(19)24-20(25)12-14-22(24)26(21)32-34(29,30)18-9-5-16(2)6-10-18/h3-14,19-26H,1-2H3/t19-,20+,21+,22-,23?,24?,25?,26?.
What are the key properties of [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate?
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate has a molecular weight of 498.62 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14063927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).