(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

C27H35NOSe — CID 10576244

IUPAC(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(CC[Se]c1ccccc1)C2(C)C
InChIInChI=1S/C27H35NOSe/c1-21-14-16-24-25(20-21)29-26(17-15-22-10-6-4-7-11-22)28(27(24,2)3)18-19-30-23-12-8-5-9-13-23/h4-13,15,17,21,24-26H,14,16,18-20H2,1-3H3/b17-15+/t21-,24-,25-,26+/m1/s1
InChIKeyQTMZTDTZITZVEJ-JGOGPZNTSA-N
MW468.54 g/mol
LogP5.39
Rot. Bonds6

About (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

(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 (PubChem CID 10576244) has the molecular formula C27H35NOSe and a molecular weight of 468.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10576244
Molecular FormulaC27H35NOSe
Molecular Weight468.54 g/mol
Exact Mass469.19
IUPAC Name(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
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(CC[Se]c1ccccc1)C2(C)C
InChIInChI=1S/C27H35NOSe/c1-21-14-16-24-25(20-21)29-26(17-15-22-10-6-4-7-11-22)28(27(24,2)3)18-19-30-23-12-8-5-9-13-23/h4-13,15,17,21,24-26H,14,16,18-20H2,1-3H3/b17-15+/t21-,24-,25-,26+/m1/s1
InChIKeyQTMZTDTZITZVEJ-JGOGPZNTSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
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-[(E)-2-phenylethenyl]-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-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,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
(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
(1S,8R,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998250
(1S,8S,15R)-8-benzyl-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998691
(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
(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
1-Styryldecahydro-2-oxa-9a-azaanthracene
CID 5375386

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](/C=C/c1ccccc1)N(CC[Se]c1ccccc1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is QTMZTDTZITZVEJ-JGOGPZNTSA-N. The full InChI is InChI=1S/C27H35NOSe/c1-21-14-16-24-25(20-21)29-26(17-15-22-10-6-4-7-11-22)28(27(24,2)3)18-19-30-23-12-8-5-9-13-23/h4-13,15,17,21,24-26H,14,16,18-20H2,1-3H3/b17-15+/t21-,24-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 468.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 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-[(E)-2-phenylethenyl]-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10576244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).