[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate

C22H34O4S — CID 14563587

IUPAC[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@](C)(O)[C@@H]3C[C@H](C(C)C)CC[C@]32C)cc1
InChIInChI=1S/C22H34O4S/c1-15(2)17-10-12-21(4)19(14-17)22(5,23)13-11-20(21)26-27(24,25)18-8-6-16(3)7-9-18/h6-9,15,17,19-20,23H,10-14H2,1-5H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyYLLCFVNZOVDDAV-FYKMYLNBSA-N
MW394.58 g/mol
LogP4.69
Rot. Bonds4

About [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate

[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate (PubChem CID 14563587) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate
PubChem CID14563587
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@](C)(O)[C@@H]3C[C@H](C(C)C)CC[C@]32C)cc1
InChIInChI=1S/C22H34O4S/c1-15(2)17-10-12-21(4)19(14-17)22(5,23)13-11-20(21)26-27(24,25)18-8-6-16(3)7-9-18/h6-9,15,17,19-20,23H,10-14H2,1-5H3/t17-,19-,20-,21-,22+/m1/s1
InChIKeyYLLCFVNZOVDDAV-FYKMYLNBSA-N
XLogP4.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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
5-Tert-butyl-2-phenylcyclohexyl 4-methylbenzenesulfonate
CID 420294
8,11a-Methano-11aH-cyclohepta[a]naphthalene-4,9-dimethanol, tetradecahydro-3,9-dihydroxy-4,11b-dimethyl-, 4-methylbenzenesulfonate, (3R,4R,4aR,6aS,8R,9R,11bS)-
CID 493765
(1S,2S)-6-fluoro-1-isopropyl-2-[2-(4-toluenesulfonyloxy)ethyl]-1,2,3,4-tetrahydronaphthalene-2-ol
CID 86657121
3Beta-tosyloxy-5alpha-cholestane
CID 261444
[(1S,2R,5S)-5-tert-butyl-2-phenylcyclohexyl] 4-methylbenzenesulfonate
CID 3246441
(6-Hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
CID 2825179
[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11753087
3-Cholestanyl p-toluenesulfonate
CID 21140217
[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(hydroxymethyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl] 4-methylbenzenesulfonate
CID 386134
[1R,2R]-(-)-2-[6-fluoro-1,2,3,4-tetrahydro-2-hydroxy-1-isopropyl-2-naphthyl]ethyl p-toluenesulphonate
CID 54277958
2-(6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl)ethyl 4-methylbenzenesulfonate
CID 54277959

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate (CID 14563587) is [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@](C)(O)[C@@H]3C[C@H](C(C)C)CC[C@]32C)cc1.
What is the InChIKey of [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
The InChIKey is YLLCFVNZOVDDAV-FYKMYLNBSA-N. The full InChI is InChI=1S/C22H34O4S/c1-15(2)17-10-12-21(4)19(14-17)22(5,23)13-11-20(21)26-27(24,25)18-8-6-16(3)7-9-18/h6-9,15,17,19-20,23H,10-14H2,1-5H3/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate?
[(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate has a molecular weight of 394.58 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aR,6R,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14563587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).