[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate

C18H25F3O3S — CID 10785906

IUPAC[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate
SMILESCC1=CCC[C@]2(C)[C@@H]1CC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@H]12
InChIInChI=1S/C18H25F3O3S/c1-11-5-4-10-17(3)14(11)9-7-13-15(17)8-6-12(2)16(13)24-25(22,23)18(19,20)21/h5,13-15H,4,6-10H2,1-3H3/t13-,14+,15+,17+/m0/s1
InChIKeySUPBFIVNTNBACX-KLZNWCGWSA-N
MW378.46 g/mol
LogP5.31
Rot. Bonds2

About [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate

[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate (PubChem CID 10785906) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate
PubChem CID10785906
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate
SMILESCC1=CCC[C@]2(C)[C@@H]1CC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@H]12
InChIInChI=1S/C18H25F3O3S/c1-11-5-4-10-17(3)14(11)9-7-13-15(17)8-6-12(2)16(13)24-25(22,23)18(19,20)21/h5,13-15H,4,6-10H2,1-3H3/t13-,14+,15+,17+/m0/s1
InChIKeySUPBFIVNTNBACX-KLZNWCGWSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-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 [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate (CID 10785906) is [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate is CC1=CCC[C@]2(C)[C@@H]1CC[C@@H]1C(OS(=O)(=O)C(F)(F)F)=C(C)CC[C@H]12.
What is the InChIKey of [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate?
The InChIKey is SUPBFIVNTNBACX-KLZNWCGWSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-11-5-4-10-17(3)14(11)9-7-13-15(17)8-6-12(2)16(13)24-25(22,23)18(19,20)21/h5,13-15H,4,6-10H2,1-3H3/t13-,14+,15+,17+/m0/s1.
What are the key properties of [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate?
[(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate has a molecular weight of 378.46 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,4bS,8aR,10aS)-2,4b,8-trimethyl-4,4a,5,6,8a,9,10,10a-octahydro-3H-phenanthren-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10785906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).