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

C34H43NO3Se — CID 11534449

IUPAC(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1ccccc1[C@@H](OC)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(35(34(28,2)3)23-25-14-8-6-9-15-25)32(39-26-16-10-7-11-17-26)31(37-5)27-18-12-13-19-29(27)36-4/h6-19,24,28,30-33H,20-23H2,1-5H3/t24-,28-,30-,31-,32-,33+/m1/s1
InChIKeyXZHSZLHUGKHHPX-DYPMLSAQSA-N
MW592.68 g/mol
LogP6.64
Rot. Bonds9

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

(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11534449) has the molecular formula C34H43NO3Se and a molecular weight of 592.68 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID11534449
Molecular FormulaC34H43NO3Se
Molecular Weight592.68 g/mol
Exact Mass593.24
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCOc1ccccc1[C@@H](OC)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(35(34(28,2)3)23-25-14-8-6-9-15-25)32(39-26-16-10-7-11-17-26)31(37-5)27-18-12-13-19-29(27)36-4/h6-19,24,28,30-33H,20-23H2,1-5H3/t24-,28-,30-,31-,32-,33+/m1/s1
InChIKeyXZHSZLHUGKHHPX-DYPMLSAQSA-N
XLogP6.64
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

5-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}pentyl-(3,4-dihydroisoquinoline)
CID 25157549
2-benzyl-6,8-dibenzyloxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 495614
(2S,4aS,7R,8aR)-3-[(2R,3S)-3-methoxy-3-(2-methoxyphenyl)-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11628560
(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-(2-methoxyphenyl)-2-phenylselanylpropyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11663724
(2S,4aS,7R,8aR)-3-[(2R,3S)-3-methoxy-3-(2-methoxyphenyl)-2-phenylselanylpropyl]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11692257
(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
(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997553
(1S,8S,15R)-8-[(2-methoxyphenyl)methyl]-11,11,15-trimethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997672
(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998022
(1S,8S,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134998487
(1S,8-dibenzyloxy-1,3-dimethyl-1,2,3,4-tetrahydro-isoquinoline
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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11534449) is (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is COc1ccccc1[C@@H](OC)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is XZHSZLHUGKHHPX-DYPMLSAQSA-N. The full InChI is InChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(35(34(28,2)3)23-25-14-8-6-9-15-25)32(39-26-16-10-7-11-17-26)31(37-5)27-18-12-13-19-29(27)36-4/h6-19,24,28,30-33H,20-23H2,1-5H3/t24-,28-,30-,31-,32-,33+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 592.68 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-2-(2-methoxyphenyl)-1-phenylselanylethyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11534449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).