(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

C37H43NO2Se — CID 11570803

IUPAC(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
SMILESCO[C@@H](c1ccccc1)[C@@H](CN1[C@H](c2cccc3ccccc23)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C37H43NO2Se/c1-26-22-23-32-33(24-26)40-36(31-21-13-17-27-14-11-12-20-30(27)31)38(37(32,2)3)25-34(41-29-18-9-6-10-19-29)35(39-4)28-15-7-5-8-16-28/h5-21,26,32-36H,22-25H2,1-4H3/t26-,32-,33-,34-,35+,36+/m1/s1
InChIKeyJIYFSAPLPRIEHI-NSFYKMPTSA-N
MW612.72 g/mol
LogP7.96
Rot. Bonds8

About (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

(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 (PubChem CID 11570803) has the molecular formula C37H43NO2Se and a molecular weight of 612.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11570803
Molecular FormulaC37H43NO2Se
Molecular Weight612.72 g/mol
Exact Mass613.25
IUPAC Name(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
SMILESCO[C@@H](c1ccccc1)[C@@H](CN1[C@H](c2cccc3ccccc23)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C37H43NO2Se/c1-26-22-23-32-33(24-26)40-36(31-21-13-17-27-14-11-12-20-30(27)31)38(37(32,2)3)25-34(41-29-18-9-6-10-19-29)35(39-4)28-15-7-5-8-16-28/h5-21,26,32-36H,22-25H2,1-4H3/t26-,32-,33-,34-,35+,36+/m1/s1
InChIKeyJIYFSAPLPRIEHI-NSFYKMPTSA-N
XLogP7.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 57.96
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-[(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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-prop-2-enyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077359
(2S,4aS,7R,8aR)-2-(2-bromophenyl)-4,4,7-trimethyl-3-(2-methylprop-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 12015489
(2S,7R)-2-(2-bromophenyl)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 135077366
(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
(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
1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(1-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]prop-2-en-1-one
CID 100977032
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(S)-[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanol
CID 11991618
(1R,2S,5S,7S)-2-[2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]phenyl]-3-(4-methoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 11527299
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H](c1ccccc1)[C@@H](CN1[C@H](c2cccc3ccccc23)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-[(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?
The InChIKey is JIYFSAPLPRIEHI-NSFYKMPTSA-N. The full InChI is InChI=1S/C37H43NO2Se/c1-26-22-23-32-33(24-26)40-36(31-21-13-17-27-14-11-12-20-30(27)31)38(37(32,2)3)25-34(41-29-18-9-6-10-19-29)35(39-4)28-15-7-5-8-16-28/h5-21,26,32-36H,22-25H2,1-4H3/t26-,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 612.72 g/mol, XLogP of 7.96, 8 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-[(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 is sourced from PubChem (CID 11570803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).