[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate

C20H20F3NO6S — CID 154049412

IUPAC[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C[C@@H]1NCCc3cc(OC)c(OC)c-2c31
InChIInChI=1S/C20H20F3NO6S/c1-27-14-9-12-11(8-15(14)30-31(25,26)20(21,22)23)6-13-17-10(4-5-24-13)7-16(28-2)19(29-3)18(12)17/h7-9,13,24H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyAOOFEASJVWAOBA-ZDUSSCGKSA-N
MW459.44 g/mol
LogP3.35
Rot. Bonds5

About [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate

[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate (PubChem CID 154049412) has the molecular formula C20H20F3NO6S and a molecular weight of 459.44 g/mol. Its IUPAC name is [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
PubChem CID154049412
Molecular FormulaC20H20F3NO6S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C[C@@H]1NCCc3cc(OC)c(OC)c-2c31
InChIInChI=1S/C20H20F3NO6S/c1-27-14-9-12-11(8-15(14)30-31(25,26)20(21,22)23)6-13-17-10(4-5-24-13)7-16(28-2)19(29-3)18(12)17/h7-9,13,24H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyAOOFEASJVWAOBA-ZDUSSCGKSA-N
XLogP3.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-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

(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
CID 101438360
1,10-dimethoxy-2,9-di(propan-2-yloxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 11350028
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 5320211
(2R,3S,4R,5S,6S)-6-[[(6aS)-9-hydroxy-2,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162793294
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
9-chloro-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
CID 175794329
6,7,8-trimethoxy-1-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 83970461
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium
CID 3578566
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
17,18-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene
CID 163023626
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),3,5,13,15-pentaene
CID 56959610

Frequently Asked Questions

What is the IUPAC name of [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate (CID 154049412) is [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate is COc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C[C@@H]1NCCc3cc(OC)c(OC)c-2c31.
What is the InChIKey of [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate?
The InChIKey is AOOFEASJVWAOBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F3NO6S/c1-27-14-9-12-11(8-15(14)30-31(25,26)20(21,22)23)6-13-17-10(4-5-24-13)7-16(28-2)19(29-3)18(12)17/h7-9,13,24H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate?
[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate has a molecular weight of 459.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154049412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).