(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-(4-methoxyphenyl)ethanol

C27H34F3NO3 — CID 11562004

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-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@](O)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C27H34F3NO3/c1-18-10-15-22-23(16-18)34-24(31(25(22,2)3)17-19-8-6-5-7-9-19)26(32,27(28,29)30)20-11-13-21(33-4)14-12-20/h5-9,11-14,18,22-24,32H,10,15-17H2,1-4H3/t18-,22-,23-,24+,26+/m1/s1
InChIKeySSJXOLHEUBLVLH-FEWHJMLNSA-N
MW477.57 g/mol
LogP5.89
Rot. Bonds5

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-(4-methoxyphenyl)ethanol

(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-(4-methoxyphenyl)ethanol (PubChem CID 11562004) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 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-(4-methoxyphenyl)ethanol.

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-(4-methoxyphenyl)ethanol
PubChem CID11562004
Molecular FormulaC27H34F3NO3
Molecular Weight477.57 g/mol
Exact Mass477.25
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-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@](O)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C27H34F3NO3/c1-18-10-15-22-23(16-18)34-24(31(25(22,2)3)17-19-8-6-5-7-9-19)26(32,27(28,29)30)20-11-13-21(33-4)14-12-20/h5-9,11-14,18,22-24,32H,10,15-17H2,1-4H3/t18-,22-,23-,24+,26+/m1/s1
InChIKeySSJXOLHEUBLVLH-FEWHJMLNSA-N
XLogP5.89
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)ethanol 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-(4-methoxyphenyl)ethanol?
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-(4-methoxyphenyl)ethanol (CID 11562004) 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-(4-methoxyphenyl)ethanol.
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-(4-methoxyphenyl)ethanol?
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-(4-methoxyphenyl)ethanol is COc1ccc([C@](O)([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C(F)(F)F)cc1.
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-(4-methoxyphenyl)ethanol?
The InChIKey is SSJXOLHEUBLVLH-FEWHJMLNSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-18-10-15-22-23(16-18)34-24(31(25(22,2)3)17-19-8-6-5-7-9-19)26(32,27(28,29)30)20-11-13-21(33-4)14-12-20/h5-9,11-14,18,22-24,32H,10,15-17H2,1-4H3/t18-,22-,23-,24+,26+/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-(4-methoxyphenyl)ethanol?
(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-(4-methoxyphenyl)ethanol has a molecular weight of 477.57 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 11562004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).