[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate

C22H32O3S — CID 135020437

IUPAC[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C22H32O3S/c1-15(2)18-12-13-22(5)20(14-18)17(4)8-11-21(22)25-26(23,24)19-9-6-16(3)7-10-19/h6-7,9-10,17-18,20-21H,1,8,11-14H2,2-5H3/t17-,18+,20-,21+,22+/m0/s1
InChIKeyWAABNDALOQFEGZ-ZQONDGBOSA-N
MW376.56 g/mol
LogP5.50
Rot. Bonds4

About [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate

[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate (PubChem CID 135020437) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate
PubChem CID135020437
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate
SMILESC=C(C)[C@@H]1CC[C@@]2(C)[C@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@H](C)[C@@H]2C1
InChIInChI=1S/C22H32O3S/c1-15(2)18-12-13-22(5)20(14-18)17(4)8-11-21(22)25-26(23,24)19-9-6-16(3)7-10-19/h6-7,9-10,17-18,20-21H,1,8,11-14H2,2-5H3/t17-,18+,20-,21+,22+/m0/s1
InChIKeyWAABNDALOQFEGZ-ZQONDGBOSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Androsterone tosylate
CID 14056196
Cholesteryl tosylate
CID 10907651
1,2,3,4-Tetrahydro-1-naphthalenylmethyl 4-methylbenzenesulfonate
CID 18411842
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-methylbenzenesulfonate
CID 122179229
[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 14056197
(1S,2R,5S)-(+)-Menthyl (R)-p-toluenesulfinate
CID 10968417
2-Isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate
CID 329519
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294
(1S,2S)-6-fluoro-1-isopropyl-2-[2-(4-toluenesulfonyloxy)ethyl]-1,2,3,4-tetrahydronaphthalene-2-ol
CID 86657121
1-Bicyclo[2.2.2]oct-2-enylmethyl 4-methylbenzenesulfonate
CID 2802952
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfonate
CID 5337675
3Beta-tosyloxy-5alpha-cholestane
CID 261444

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate (CID 135020437) is [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate is C=C(C)[C@@H]1CC[C@@]2(C)[C@H](OS(=O)(=O)c3ccc(C)cc3)CC[C@H](C)[C@@H]2C1.
What is the InChIKey of [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is WAABNDALOQFEGZ-ZQONDGBOSA-N. The full InChI is InChI=1S/C22H32O3S/c1-15(2)18-12-13-22(5)20(14-18)17(4)8-11-21(22)25-26(23,24)19-9-6-16(3)7-10-19/h6-7,9-10,17-18,20-21H,1,8,11-14H2,2-5H3/t17-,18+,20-,21+,22+/m0/s1.
What are the key properties of [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate?
[(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 376.56 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aS,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135020437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).