(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

C28H39NO2Se — CID 134930797

IUPAC(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
SMILESCO[C@H](C)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C28H39NO2Se/c1-20-16-17-24-25(18-20)31-27(26(21(2)30-5)32-23-14-10-7-11-15-23)29(28(24,3)4)19-22-12-8-6-9-13-22/h6-15,20-21,24-27H,16-19H2,1-5H3/t20-,21-,24-,25-,26-,27+/m1/s1
InChIKeyADPCHDHLRVRAQX-PTGATOOUSA-N
MW500.59 g/mol
LogP5.28
Rot. Bonds7

About (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

(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 (PubChem CID 134930797) has the molecular formula C28H39NO2Se and a molecular weight of 500.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134930797
Molecular FormulaC28H39NO2Se
Molecular Weight500.59 g/mol
Exact Mass501.21
IUPAC Name(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
SMILESCO[C@H](C)[C@@H]([Se]c1ccccc1)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C28H39NO2Se/c1-20-16-17-24-25(18-20)31-27(26(21(2)30-5)32-23-14-10-7-11-15-23)29(28(24,3)4)19-22-12-8-6-9-13-22/h6-15,20-21,24-27H,16-19H2,1-5H3/t20-,21-,24-,25-,26-,27+/m1/s1
InChIKeyADPCHDHLRVRAQX-PTGATOOUSA-N
XLogP5.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
CID 14571052
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)pentan-1-one
CID 73043158
(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
CID 101395647
(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
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913481
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913482
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913596
2,3-Dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
CID 134970395
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H](C)[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-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is ADPCHDHLRVRAQX-PTGATOOUSA-N. The full InChI is InChI=1S/C28H39NO2Se/c1-20-16-17-24-25(18-20)31-27(26(21(2)30-5)32-23-14-10-7-11-15-23)29(28(24,3)4)19-22-12-8-6-9-13-22/h6-15,20-21,24-27H,16-19H2,1-5H3/t20-,21-,24-,25-,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134930797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).