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

C21H31NOSe — CID 10668233

IUPAC(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1
InChIInChI=1S/C21H31NOSe/c1-5-20-22(13-14-24-17-9-7-6-8-10-17)21(3,4)18-12-11-16(2)15-19(18)23-20/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1
InChIKeySPJZVVCXSRQOBK-AFYVEPGGSA-N
MW392.45 g/mol
LogP3.86
Rot. Bonds5

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

(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10668233) has the molecular formula C21H31NOSe and a molecular weight of 392.45 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10668233
Molecular FormulaC21H31NOSe
Molecular Weight392.45 g/mol
Exact Mass393.16
IUPAC Name(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1
InChIInChI=1S/C21H31NOSe/c1-5-20-22(13-14-24-17-9-7-6-8-10-17)21(3,4)18-12-11-16(2)15-19(18)23-20/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1
InChIKeySPJZVVCXSRQOBK-AFYVEPGGSA-N
XLogP3.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
(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
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134930797
(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
(1R,3S,5S,9S,12R)-5-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10495425
(1R,3S,4R,9S,12R)-4-benzyl-8,8,12-trimethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecane
CID 10519282
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10668233) is (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1.
What is the InChIKey of (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is SPJZVVCXSRQOBK-AFYVEPGGSA-N. The full InChI is InChI=1S/C21H31NOSe/c1-5-20-22(13-14-24-17-9-7-6-8-10-17)21(3,4)18-12-11-16(2)15-19(18)23-20/h5-10,16,18-20H,1,11-15H2,2-4H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 392.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-2-ethenyl-4,4,7-trimethyl-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10668233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).