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

C27H37NO2Se — CID 134936167

IUPAC(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCO[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)[C@H]1NC(C)(C)[C@@H]2CC[C@@H](C)[C@H](C)[C@H]2O1
InChIInChI=1S/C27H37NO2Se/c1-18-16-17-22-23(19(18)2)30-26(28-27(22,3)4)25(31-21-14-10-7-11-15-21)24(29-5)20-12-8-6-9-13-20/h6-15,18-19,22-26,28H,16-17H2,1-5H3/t18-,19+,22-,23-,24-,25-,26+/m1/s1
InChIKeyQOSIDZMNIRYWOU-ONNHWEMZSA-N
MW486.56 g/mol
LogP4.97
Rot. Bonds6

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

(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (PubChem CID 134936167) has the molecular formula C27H37NO2Se and a molecular weight of 486.56 g/mol. Its IUPAC name is (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
PubChem CID134936167
Molecular FormulaC27H37NO2Se
Molecular Weight486.56 g/mol
Exact Mass487.20
IUPAC Name(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
SMILESCO[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)[C@H]1NC(C)(C)[C@@H]2CC[C@@H](C)[C@H](C)[C@H]2O1
InChIInChI=1S/C27H37NO2Se/c1-18-16-17-22-23(19(18)2)30-26(28-27(22,3)4)25(31-21-14-10-7-11-15-21)24(29-5)20-12-8-6-9-13-20/h6-15,18-19,22-26,28H,16-17H2,1-5H3/t18-,19+,22-,23-,24-,25-,26+/m1/s1
InChIKeyQOSIDZMNIRYWOU-ONNHWEMZSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11692586
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11992120
(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,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane
CID 139192205
6-[1-(3,4-dihydronaphthalen-2-ylmethoxy)propyl]spiro[1H-naphthalene-2,2'-piperidine]
CID 57032922
(3R)-3-[(R)-3-methoxypropoxy-[2-(2-phenylethyl)phenyl]methyl]piperidine
CID 67193825
(3R)-3-[3-methoxypropoxy-[2-(2-phenylethyl)phenyl]methyl]piperidine
CID 67193826
3-[(R)-3-methoxypropoxy-[2-(2-phenylethyl)phenyl]methyl]piperidine
CID 67193827
2-[1-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine;hydrochloride
CID 67556759
4-[4-[(3-Piperidin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]piperidine
CID 141155457
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576244
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-[phenyl(phenylselanyl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine
CID 10717416

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine (CID 134936167) is (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is CO[C@H](c1ccccc1)[C@@H]([Se]c1ccccc1)[C@H]1NC(C)(C)[C@@H]2CC[C@@H](C)[C@H](C)[C@H]2O1.
What is the InChIKey of (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
The InChIKey is QOSIDZMNIRYWOU-ONNHWEMZSA-N. The full InChI is InChI=1S/C27H37NO2Se/c1-18-16-17-22-23(19(18)2)30-26(28-27(22,3)4)25(31-21-14-10-7-11-15-21)24(29-5)20-12-8-6-9-13-20/h6-15,18-19,22-26,28H,16-17H2,1-5H3/t18-,19+,22-,23-,24-,25-,26+/m1/s1.
What are the key properties of (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine?
(2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine has a molecular weight of 486.56 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8S,8aR)-2-[(1R,2R)-2-methoxy-2-phenyl-1-phenylselanylethyl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazine is sourced from PubChem (CID 134936167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).