(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

C34H43NO3Se — CID 11628560

IUPAC(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
SMILESCOc1ccccc1[C@H](OC)[C@@H](CN1[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(25-14-8-6-9-15-25)35(34(28,2)3)23-31(39-26-16-10-7-11-17-26)32(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
InChIKeyYWDUGIMUGIPQER-YMEMWYINSA-N
MW592.68 g/mol
LogP6.82
Rot. Bonds9

About (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

(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 (PubChem CID 11628560) has the molecular formula C34H43NO3Se and a molecular weight of 592.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11628560
Molecular FormulaC34H43NO3Se
Molecular Weight592.68 g/mol
Exact Mass593.24
IUPAC Name(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
SMILESCOc1ccccc1[C@H](OC)[C@@H](CN1[C@H](c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(25-14-8-6-9-15-25)35(34(28,2)3)23-31(39-26-16-10-7-11-17-26)32(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
InChIKeyYWDUGIMUGIPQER-YMEMWYINSA-N
XLogP6.82
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 ≤ 56.82
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-[(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 with MolForge

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Related Compounds

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CID 11534449
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CID 11692257
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(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@H](OC)[C@@H](CN1[C@H](c2ccccc2)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-(2-methoxyphenyl)-2-phenylselanylpropyl]-4,4,7-trimethyl-2-phenyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is YWDUGIMUGIPQER-YMEMWYINSA-N. The full InChI is InChI=1S/C34H43NO3Se/c1-24-20-21-28-30(22-24)38-33(25-14-8-6-9-15-25)35(34(28,2)3)23-31(39-26-16-10-7-11-17-26)32(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-[(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?
(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 has a molecular weight of 592.68 g/mol, XLogP of 6.82, 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-[(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 is sourced from PubChem (CID 11628560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).