[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate

C30H32O6S2 — CID 12536934

IUPAC[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3C4CC(OS(=O)(=O)c5ccc(C)cc5)C5C6C=CC7C2C3C(C76)C45)cc1
InChIInChI=1S/C30H32O6S2/c1-15-3-7-17(8-4-15)37(31,32)35-23-13-21-22-14-24(36-38(33,34)18-9-5-16(2)6-10-18)27-20-12-11-19-25(20)30(29(22)27)28(21)26(19)23/h3-12,19-30H,13-14H2,1-2H3
InChIKeyOZTVMUNEZMSQQH-UHFFFAOYSA-N
MW552.71 g/mol
LogP4.73
Rot. Bonds6

About [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate

[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate (PubChem CID 12536934) has the molecular formula C30H32O6S2 and a molecular weight of 552.71 g/mol. Its IUPAC name is [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
PubChem CID12536934
Molecular FormulaC30H32O6S2
Molecular Weight552.71 g/mol
Exact Mass552.16
IUPAC Name[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CC3C4CC(OS(=O)(=O)c5ccc(C)cc5)C5C6C=CC7C2C3C(C76)C45)cc1
InChIInChI=1S/C30H32O6S2/c1-15-3-7-17(8-4-15)37(31,32)35-23-13-21-22-14-24(36-38(33,34)18-9-5-16(2)6-10-18)27-20-12-11-19-25(20)30(29(22)27)28(21)26(19)23/h3-12,19-30H,13-14H2,1-2H3
InChIKeyOZTVMUNEZMSQQH-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.73
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 [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[(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
[(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
[(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
[(1R,2S,4S,6R)-6-methoxy-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 11887721
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] 4-methylbenzenesulfonate
CID 94037460
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390
methyl (1S,2S,4R,6R)-6-(4-methylphenyl)sulfonyloxybicyclo[2.2.1]heptane-2-carboxylate
CID 11889227

Frequently Asked Questions

What is the IUPAC name of [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(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) is [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CC3C4CC(OS(=O)(=O)c5ccc(C)cc5)C5C6C=CC7C2C3C(C76)C45)cc1.
What is the InChIKey of [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate?
The InChIKey is OZTVMUNEZMSQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6S2/c1-15-3-7-17(8-4-15)37(31,32)35-23-13-21-22-14-24(36-38(33,34)18-9-5-16(2)6-10-18)27-20-12-11-19-25(20)30(29(22)27)28(21)26(19)23/h3-12,19-30H,13-14H2,1-2H3.
What are the key properties of [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate?
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate has a molecular weight of 552.71 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12536934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).