(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

C23H31F3O — CID 155931251

IUPAC(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)C3C[C@@H](c4ccc(C(F)(F)F)cc4)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C23H31F3O/c1-20(2)11-5-12-21(3)18(20)10-13-22(4)19(21)14-17(27-22)15-6-8-16(9-7-15)23(24,25)26/h6-9,17-19H,5,10-14H2,1-4H3/t17-,18-,19?,21-,22+/m0/s1
InChIKeyYULVALXWWCYZBW-CQDKQAJVSA-N
MW380.49 g/mol
LogP7.17
Rot. Bonds1

About (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (PubChem CID 155931251) has the molecular formula C23H31F3O and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.

Molecular Properties

Compound Name(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
PubChem CID155931251
Molecular FormulaC23H31F3O
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
SMILESCC1(C)CCC[C@]2(C)C3C[C@@H](c4ccc(C(F)(F)F)cc4)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C23H31F3O/c1-20(2)11-5-12-21(3)18(20)10-13-22(4)19(21)14-17(27-22)15-6-8-16(9-7-15)23(24,25)26/h6-9,17-19H,5,10-14H2,1-4H3/t17-,18-,19?,21-,22+/m0/s1
InChIKeyYULVALXWWCYZBW-CQDKQAJVSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The IUPAC name of (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran (CID 155931251) is (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran.
What is the SMILES notation for (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The canonical SMILES for (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is CC1(C)CCC[C@]2(C)C3C[C@@H](c4ccc(C(F)(F)F)cc4)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
The InChIKey is YULVALXWWCYZBW-CQDKQAJVSA-N. The full InChI is InChI=1S/C23H31F3O/c1-20(2)11-5-12-21(3)18(20)10-13-22(4)19(21)14-17(27-22)15-6-8-16(9-7-15)23(24,25)26/h6-9,17-19H,5,10-14H2,1-4H3/t17-,18-,19?,21-,22+/m0/s1.
What are the key properties of (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran?
(2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran has a molecular weight of 380.49 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5aS,9aS)-3a,6,6,9a-tetramethyl-2-[4-(trifluoromethyl)phenyl]-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran is sourced from PubChem (CID 155931251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).