[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate

C21H31F3O3S — CID 90450655

IUPAC[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2C[C@H]3[C@@H](CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]34)C[C@@]2(C)C1
InChIInChI=1S/C21H31F3O3S/c1-13-4-5-15-10-16-14(12-19(15,2)11-13)8-9-20(3)17(16)6-7-18(20)27-28(25,26)21(22,23)24/h7,13-17H,4-6,8-12H2,1-3H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1
InChIKeyFAPCGXWXBUVSEI-SKSNXLECSA-N
MW420.54 g/mol
LogP6.03
Rot. Bonds2

About [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate

[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate (PubChem CID 90450655) has the molecular formula C21H31F3O3S and a molecular weight of 420.54 g/mol. Its IUPAC name is [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
PubChem CID90450655
Molecular FormulaC21H31F3O3S
Molecular Weight420.54 g/mol
Exact Mass420.19
IUPAC Name[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CC[C@@H]2C[C@H]3[C@@H](CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]34)C[C@@]2(C)C1
InChIInChI=1S/C21H31F3O3S/c1-13-4-5-15-10-16-14(12-19(15,2)11-13)8-9-20(3)17(16)6-7-18(20)27-28(25,26)21(22,23)24/h7,13-17H,4-6,8-12H2,1-3H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1
InChIKeyFAPCGXWXBUVSEI-SKSNXLECSA-N
XLogP6.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 56.03
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 [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate (CID 90450655) is [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate is C[C@@H]1CC[C@@H]2C[C@H]3[C@@H](CC[C@@]4(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@H]34)C[C@@]2(C)C1.
What is the InChIKey of [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate?
The InChIKey is FAPCGXWXBUVSEI-SKSNXLECSA-N. The full InChI is InChI=1S/C21H31F3O3S/c1-13-4-5-15-10-16-14(12-19(15,2)11-13)8-9-20(3)17(16)6-7-18(20)27-28(25,26)21(22,23)24/h7,13-17H,4-6,8-12H2,1-3H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1.
What are the key properties of [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate?
[(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate has a molecular weight of 420.54 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5aS,6aR,8R,10aR,11aS,11bR)-3a,6a,8-trimethyl-4,5,5a,6,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[a]anthracen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90450655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).