(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol

C26H32F3NO2 — CID 11633727

IUPAC(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C26H32F3NO2/c1-18-14-15-21-22(16-18)32-23(25(31,26(27,28)29)20-12-8-5-9-13-20)30(24(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-23,31H,14-17H2,1-3H3/t18-,21-,22-,23+,25+/m1/s1
InChIKeyJYQFUSVPYZNBIU-LOAAWLJNSA-N
MW447.54 g/mol
LogP5.88
Rot. Bonds4

About (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol

(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol (PubChem CID 11633727) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol
PubChem CID11633727
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C26H32F3NO2/c1-18-14-15-21-22(16-18)32-23(25(31,26(27,28)29)20-12-8-5-9-13-20)30(24(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-23,31H,14-17H2,1-3H3/t18-,21-,22-,23+,25+/m1/s1
InChIKeyJYQFUSVPYZNBIU-LOAAWLJNSA-N
XLogP5.88
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol?
The IUPAC name of (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol (CID 11633727) is (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol.
What is the SMILES notation for (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol?
The canonical SMILES for (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@@](O)(c1ccccc1)C(F)(F)F)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol?
The InChIKey is JYQFUSVPYZNBIU-LOAAWLJNSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-18-14-15-21-22(16-18)32-23(25(31,26(27,28)29)20-12-8-5-9-13-20)30(24(21,2)3)17-19-10-6-4-7-11-19/h4-13,18,21-23,31H,14-17H2,1-3H3/t18-,21-,22-,23+,25+/m1/s1.
What are the key properties of (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol?
(1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol has a molecular weight of 447.54 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-2,2,2-trifluoro-1-phenylethanol is sourced from PubChem (CID 11633727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).