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

C33H40N2O4Se — CID 11721395

IUPAC(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCO[C@H](c1ccccc1)[C@H](CN1[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C33H40N2O4Se/c1-23-15-20-28-29(21-23)39-32(25-16-18-26(19-17-25)35(36)37)34(33(28,2)3)22-30(40-27-13-9-6-10-14-27)31(38-4)24-11-7-5-8-12-24/h5-14,16-19,23,28-32H,15,20-22H2,1-4H3/t23-,28-,29-,30+,31-,32+/m1/s1
InChIKeyJTEYVAZEFJDRIP-YZIWXIRQSA-N
MW607.65 g/mol
LogP6.71
Rot. Bonds9

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

(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11721395) has the molecular formula C33H40N2O4Se and a molecular weight of 607.65 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID11721395
Molecular FormulaC33H40N2O4Se
Molecular Weight607.65 g/mol
Exact Mass608.22
IUPAC Name(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCO[C@H](c1ccccc1)[C@H](CN1[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C33H40N2O4Se/c1-23-15-20-28-29(21-23)39-32(25-16-18-26(19-17-25)35(36)37)34(33(28,2)3)22-30(40-27-13-9-6-10-14-27)31(38-4)24-11-7-5-8-12-24/h5-14,16-19,23,28-32H,15,20-22H2,1-4H3/t23-,28-,29-,30+,31-,32+/m1/s1
InChIKeyJTEYVAZEFJDRIP-YZIWXIRQSA-N
XLogP6.71
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

(2S,4aS,7R,8aR)-3-[(2R,3S)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-naphthalen-1-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11570803
(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(1S,8R,15R)-8-benzyl-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134996779
(3S,6R,8R,10S,13S)-2,2,6-trimethyl-13-(2-phenylselanylpropan-2-yl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991752
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997445
3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one
CID 102354322
(1R,3R,4R,6R)-4-methyl-3-(4-nitrophenyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 56838601
(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
CID 101177320
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
CID 155987267

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11721395) is (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CO[C@H](c1ccccc1)[C@H](CN1[C@H](c2ccc([N+](=O)[O-])cc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1.
What is the InChIKey of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is JTEYVAZEFJDRIP-YZIWXIRQSA-N. The full InChI is InChI=1S/C33H40N2O4Se/c1-23-15-20-28-29(21-23)39-32(25-16-18-26(19-17-25)35(36)37)34(33(28,2)3)22-30(40-27-13-9-6-10-14-27)31(38-4)24-11-7-5-8-12-24/h5-14,16-19,23,28-32H,15,20-22H2,1-4H3/t23-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 607.65 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-[(2S,3R)-3-methoxy-3-phenyl-2-phenylselanylpropyl]-4,4,7-trimethyl-2-(4-nitrophenyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).