(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

C19H29NOSe — CID 10570909

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H](C)[Se]c1ccccc1)NC2(C)C
InChIInChI=1S/C19H29NOSe/c1-13-10-11-16-17(12-13)21-18(20-19(16,3)4)14(2)22-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+/m1/s1
InChIKeyBDFBBUYJLRGEJF-PEZLKRJXSA-N
MW366.41 g/mol
LogP3.35
Rot. Bonds3

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 10570909) has the molecular formula C19H29NOSe and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID10570909
Molecular FormulaC19H29NOSe
Molecular Weight366.41 g/mol
Exact Mass367.14
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H](C)[Se]c1ccccc1)NC2(C)C
InChIInChI=1S/C19H29NOSe/c1-13-10-11-16-17(12-13)21-18(20-19(16,3)4)14(2)22-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+/m1/s1
InChIKeyBDFBBUYJLRGEJF-PEZLKRJXSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine with MolForge

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Related Compounds

1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 10526149
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1R)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 10832714
9-Phenyl-1-oxa-5-azaspiro[5.5]undecane
CID 15441180
(2S,4aS,7R,8S,8aR)-4,4,7,8-tetramethyl-2-[(E)-2-phenylethenyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 134880128
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-13-(2-phenylselanylpropan-2-yl)-11-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 139192206
(6R)-4,4,6-trimethyl-2-(2-phenylbutyl)-1,3-oxazinane
CID 141776105
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(2-phenylselanylethyl)-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10525381
(1R,2S,5R)-5-methyl-2-[2-(2-phenylselanylethylamino)propan-2-yl]cyclohexan-1-ol
CID 10570110
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576245
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10596668
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 10622017
(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10645015

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 10570909) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H]([C@H](C)[Se]c1ccccc1)NC2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is BDFBBUYJLRGEJF-PEZLKRJXSA-N. The full InChI is InChI=1S/C19H29NOSe/c1-13-10-11-16-17(12-13)21-18(20-19(16,3)4)14(2)22-15-8-6-5-7-9-15/h5-9,13-14,16-18,20H,10-12H2,1-4H3/t13-,14+,16-,17-,18+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 366.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(1S)-1-phenylselanylethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 10570909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).