[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate

C14H21F3O3S — CID 132566863

IUPAC[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC[C@]2(C)C=C(OS(=O)(=O)C(F)(F)F)CC[C@H]12
InChIInChI=1S/C14H21F3O3S/c1-12(2)7-4-8-13(3)9-10(5-6-11(12)13)20-21(18,19)14(15,16)17/h9,11H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyJZWFCPMEOSAXLE-DGCLKSJQSA-N
MW326.38 g/mol
LogP4.36
Rot. Bonds2

About [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate

[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 132566863) has the molecular formula C14H21F3O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID132566863
Molecular FormulaC14H21F3O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC[C@]2(C)C=C(OS(=O)(=O)C(F)(F)F)CC[C@H]12
InChIInChI=1S/C14H21F3O3S/c1-12(2)7-4-8-13(3)9-10(5-6-11(12)13)20-21(18,19)14(15,16)17/h9,11H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyJZWFCPMEOSAXLE-DGCLKSJQSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
spiro[3.3]hept-2-en-2-yl trifluoromethanesulfonate
CID 122573938
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
(4-methylsulfonylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86611437
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(1R,2R,5R,8S)-2,5,8-trimethyl-6-tricyclo[6.3.0.01,5]undec-6-enyl] trifluoromethanesulfonate
CID 10871471
(1-methoxy-3-bicyclo[3.2.1]oct-2-enyl) trifluoromethanesulfonate
CID 142660785
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
CID 173368820
[2-(hydroxymethyl)-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 118626274

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 132566863) is [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate is CC1(C)CCC[C@]2(C)C=C(OS(=O)(=O)C(F)(F)F)CC[C@H]12.
What is the InChIKey of [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JZWFCPMEOSAXLE-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H21F3O3S/c1-12(2)7-4-8-13(3)9-10(5-6-11(12)13)20-21(18,19)14(15,16)17/h9,11H,4-8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate?
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 326.38 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 132566863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).