(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol

C26H32F3NO3 — CID 135079538

IUPAC(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@](O)(C2OC3CC(C)CCC3C(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO3/c1-17-9-14-22-18(2)30(16-19-7-5-4-6-8-19)24(33-23(22)15-17)25(31,26(27,28)29)20-10-12-21(32-3)13-11-20/h4-8,10-13,17-18,22-24,31H,9,14-16H2,1-3H3/t17?,18?,22?,23?,24?,25-/m0/s1
InChIKeyJSXCVDBXABFMLK-YRFAIMDLSA-N
MW463.54 g/mol
LogP5.50
Rot. Bonds5

About (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol

(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol (PubChem CID 135079538) has the molecular formula C26H32F3NO3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol
PubChem CID135079538
Molecular FormulaC26H32F3NO3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc([C@](O)(C2OC3CC(C)CCC3C(C)N2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C26H32F3NO3/c1-17-9-14-22-18(2)30(16-19-7-5-4-6-8-19)24(33-23(22)15-17)25(31,26(27,28)29)20-10-12-21(32-3)13-11-20/h4-8,10-13,17-18,22-24,31H,9,14-16H2,1-3H3/t17?,18?,22?,23?,24?,25-/m0/s1
InChIKeyJSXCVDBXABFMLK-YRFAIMDLSA-N
XLogP5.50
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[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-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol?
The IUPAC name of (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol (CID 135079538) is (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol is COc1ccc([C@](O)(C2OC3CC(C)CCC3C(C)N2Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol?
The InChIKey is JSXCVDBXABFMLK-YRFAIMDLSA-N. The full InChI is InChI=1S/C26H32F3NO3/c1-17-9-14-22-18(2)30(16-19-7-5-4-6-8-19)24(33-23(22)15-17)25(31,26(27,28)29)20-10-12-21(32-3)13-11-20/h4-8,10-13,17-18,22-24,31H,9,14-16H2,1-3H3/t17?,18?,22?,23?,24?,25-/m0/s1.
What are the key properties of (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol?
(1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol has a molecular weight of 463.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-benzyl-4,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 135079538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).