[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate

C22H23F3O5S — CID 59504416

IUPAC[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCC[C@H]23)cc1
InChIInChI=1S/C22H23F3O5S/c1-28-14-8-6-13(7-9-14)18-12-20-19(17-5-3-4-16(17)18)10-15(29-2)11-21(20)30-31(26,27)22(23,24)25/h6-11,16-18H,3-5,12H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUBKMXDMXEJUDSX-KSZLIROESA-N
MW456.48 g/mol
LogP5.16
Rot. Bonds5

About [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate

[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate (PubChem CID 59504416) has the molecular formula C22H23F3O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate
PubChem CID59504416
Molecular FormulaC22H23F3O5S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC Name[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate
SMILESCOc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCC[C@H]23)cc1
InChIInChI=1S/C22H23F3O5S/c1-28-14-8-6-13(7-9-14)18-12-20-19(17-5-3-4-16(17)18)10-15(29-2)11-21(20)30-31(26,27)22(23,24)25/h6-11,16-18H,3-5,12H2,1-2H3/t16-,17+,18-/m0/s1
InChIKeyUBKMXDMXEJUDSX-KSZLIROESA-N
XLogP5.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate (CID 59504416) is [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate is COc1ccc([C@@H]2Cc3c(OS(=O)(=O)C(F)(F)F)cc(OC)cc3[C@@H]3CCC[C@H]23)cc1.
What is the InChIKey of [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate?
The InChIKey is UBKMXDMXEJUDSX-KSZLIROESA-N. The full InChI is InChI=1S/C22H23F3O5S/c1-28-14-8-6-13(7-9-14)18-12-20-19(17-5-3-4-16(17)18)10-15(29-2)11-21(20)30-31(26,27)22(23,24)25/h6-11,16-18H,3-5,12H2,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate?
[(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate has a molecular weight of 456.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,9bR)-8-methoxy-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59504416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).