(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

C16H19F3O6S — CID 89076848

IUPAC(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1c(C)c(OC)c(OC)c2c1C=C(OS(=O)(=O)C(F)(F)F)CC2C
InChIInChI=1S/C16H19F3O6S/c1-8-6-10(25-26(20,21)16(17,18)19)7-11-12(8)15(24-5)14(23-4)9(2)13(11)22-3/h7-8H,6H2,1-5H3
InChIKeyUBTYZTGVNHWOHN-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.74
Rot. Bonds5

About (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 89076848) has the molecular formula C16H19F3O6S and a molecular weight of 396.38 g/mol. Its IUPAC name is (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID89076848
Molecular FormulaC16H19F3O6S
Molecular Weight396.38 g/mol
Exact Mass396.09
IUPAC Name(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCOc1c(C)c(OC)c(OC)c2c1C=C(OS(=O)(=O)C(F)(F)F)CC2C
InChIInChI=1S/C16H19F3O6S/c1-8-6-10(25-26(20,21)16(17,18)19)7-11-12(8)15(24-5)14(23-4)9(2)13(11)22-3/h7-8H,6H2,1-5H3
InChIKeyUBTYZTGVNHWOHN-UHFFFAOYSA-N
XLogP3.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-5-methyl-3-oxocyclohexen-1-yl] trifluoromethanesulfonate
CID 129395982
(6-methoxy-8-methyl-7-sulfanyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
CID 143810759
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
(3-oxo-5-propan-2-ylcyclohexen-1-yl) trifluoromethanesulfonate
CID 86670173
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
(4,5-dimethyl-7-oxo-6,8-dihydro-5H-naphthalen-1-yl) trifluoromethanesulfonate
CID 144634302
[(3R)-3-methylcyclohexen-1-yl] trifluoromethanesulfonate
CID 134863427
(3-methoxy-2,6-dimethylphenyl) trifluoromethanesulfonate
CID 86674164

Frequently Asked Questions

What is the IUPAC name of (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (CID 89076848) is (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is COc1c(C)c(OC)c(OC)c2c1C=C(OS(=O)(=O)C(F)(F)F)CC2C.
What is the InChIKey of (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is UBTYZTGVNHWOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O6S/c1-8-6-10(25-26(20,21)16(17,18)19)7-11-12(8)15(24-5)14(23-4)9(2)13(11)22-3/h7-8H,6H2,1-5H3.
What are the key properties of (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
(5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 396.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,8-trimethoxy-4,7-dimethyl-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 89076848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).