[(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

C28H30O6S2 — CID 98557760

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C4C5[C@H]6C=C[C@H]5[C@H]3[C@H]6[C@H]42)cc1
InChIInChI=1S/C28H30O6S2/c1-15-3-7-17(8-4-15)35(29,30)33-13-21-22(14-34-36(31,32)18-9-5-16(2)6-10-18)27-25-20-12-11-19-23(20)28(27)26(21)24(19)25/h3-12,19-28H,13-14H2,1-2H3/t19-,20-,21+,22+,23?,24+,25+,26-,27+,28?/m1/s1
InChIKeyCJGTVVIGBLZSFQ-VMDLQPOSSA-N
MW526.68 g/mol
LogP4.20
Rot. Bonds8

About [(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

[(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 (PubChem CID 98557760) has the molecular formula C28H30O6S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98557760
Molecular FormulaC28H30O6S2
Molecular Weight526.68 g/mol
Exact Mass526.15
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)OC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C4C5[C@H]6C=C[C@H]5[C@H]3[C@H]6[C@H]42)cc1
InChIInChI=1S/C28H30O6S2/c1-15-3-7-17(8-4-15)35(29,30)33-13-21-22(14-34-36(31,32)18-9-5-16(2)6-10-18)27-25-20-12-11-19-23(20)28(27)26(21)24(19)25/h3-12,19-28H,13-14H2,1-2H3/t19-,20-,21+,22+,23?,24+,25+,26-,27+,28?/m1/s1
InChIKeyCJGTVVIGBLZSFQ-VMDLQPOSSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.20
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 [(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 with MolForge

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Related Compounds

[(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
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
[(1S,2S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]methyl 4-methylbenzenesulfonate
CID 122494727
[(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
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)OC[C@H]2[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@@H]3C4C5[C@H]6C=C[C@H]5[C@H]3[C@H]6[C@H]42)cc1.
What is the InChIKey of [(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?
The InChIKey is CJGTVVIGBLZSFQ-VMDLQPOSSA-N. The full InChI is InChI=1S/C28H30O6S2/c1-15-3-7-17(8-4-15)35(29,30)33-13-21-22(14-34-36(31,32)18-9-5-16(2)6-10-18)27-25-20-12-11-19-23(20)28(27)26(21)24(19)25/h3-12,19-28H,13-14H2,1-2H3/t19-,20-,21+,22+,23?,24+,25+,26-,27+,28?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 526.68 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98557760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).