(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)

C15H35F6N5O8OsS2 — CID 11018186

IUPAC(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCO[C@@H]1C=C[C@@]2(C)CC[C@@](C)(O)CC2=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C13H20O2.2CHF3O3S.5H3N.Os/c1-12-5-4-11(15-3)8-10(12)9-13(2,14)7-6-12;2*2-1(3,4)8(5,6)7;;;;;;/h4-5,8,11,14H,6-7,9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t11-,12+,13-;;;;;;;;/m1......../s1
InChIKeyMHFOVMZCJPHODX-WKGUJFBDSA-L
MW781.82 g/mol
LogP3.35
Rot. Bonds1

About (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)

(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate) (PubChem CID 11018186) has the molecular formula C15H35F6N5O8OsS2 and a molecular weight of 781.82 g/mol. Its IUPAC name is (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)
PubChem CID11018186
Molecular FormulaC15H35F6N5O8OsS2
Molecular Weight781.82 g/mol
Exact Mass783.14
IUPAC Name(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)
SMILESCO[C@@H]1C=C[C@@]2(C)CC[C@@](C)(O)CC2=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2]
InChIInChI=1S/C13H20O2.2CHF3O3S.5H3N.Os/c1-12-5-4-11(15-3)8-10(12)9-13(2,14)7-6-12;2*2-1(3,4)8(5,6)7;;;;;;/h4-5,8,11,14H,6-7,9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t11-,12+,13-;;;;;;;;/m1......../s1
InChIKeyMHFOVMZCJPHODX-WKGUJFBDSA-L
XLogP3.35
TPSA318.86 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.82
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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pentakis(trifluoromethanesulfonate);vanadium
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CID 170997250
CID 170997250

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate) (CID 11018186) is (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate) is CO[C@@H]1C=C[C@@]2(C)CC[C@@](C)(O)CC2=C1.N.N.N.N.N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Os+2].
What is the InChIKey of (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)?
The InChIKey is MHFOVMZCJPHODX-WKGUJFBDSA-L. The full InChI is InChI=1S/C13H20O2.2CHF3O3S.5H3N.Os/c1-12-5-4-11(15-3)8-10(12)9-13(2,14)7-6-12;2*2-1(3,4)8(5,6)7;;;;;;/h4-5,8,11,14H,6-7,9H2,1-3H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t11-,12+,13-;;;;;;;;/m1......../s1.
What are the key properties of (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate)?
(2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate) has a molecular weight of 781.82 g/mol, XLogP of 3.35, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,7R)-7-methoxy-2,4a-dimethyl-1,3,4,7-tetrahydronaphthalen-2-ol;azane;osmium(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11018186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).