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

C20H30O4S — CID 13006017

IUPAC[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@]3(C)CCCC[C@H]3C(C)(C)[C@@H]2O)cc1
InChIInChI=1S/C20H30O4S/c1-14-8-10-15(11-9-14)25(22,23)24-16-13-20(4)12-6-5-7-17(20)19(2,3)18(16)21/h8-11,16-18,21H,5-7,12-13H2,1-4H3/t16-,17+,18-,20+/m1/s1
InChIKeyZTXFNOASWIQAAW-RMJJICAUSA-N
MW366.52 g/mol
LogP4.06
Rot. Bonds3

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

[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 13006017) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID13006017
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@]3(C)CCCC[C@H]3C(C)(C)[C@@H]2O)cc1
InChIInChI=1S/C20H30O4S/c1-14-8-10-15(11-9-14)25(22,23)24-16-13-20(4)12-6-5-7-17(20)19(2,3)18(16)21/h8-11,16-18,21H,5-7,12-13H2,1-4H3/t16-,17+,18-,20+/m1/s1
InChIKeyZTXFNOASWIQAAW-RMJJICAUSA-N
XLogP4.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate (CID 13006017) is [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@]3(C)CCCC[C@H]3C(C)(C)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is ZTXFNOASWIQAAW-RMJJICAUSA-N. The full InChI is InChI=1S/C20H30O4S/c1-14-8-10-15(11-9-14)25(22,23)24-16-13-20(4)12-6-5-7-17(20)19(2,3)18(16)21/h8-11,16-18,21H,5-7,12-13H2,1-4H3/t16-,17+,18-,20+/m1/s1.
What are the key properties of [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate?
[(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 366.52 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4aR,8aS)-3-hydroxy-4,4,8a-trimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13006017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).