(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

C29H41NO3Se — CID 11692257

IUPAC(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
SMILESCOc1ccccc1[C@H](OC)[C@@H](CN1[C@H](C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C29H41NO3Se/c1-20-16-17-24-26(18-20)33-21(2)30(29(24,3)4)19-27(34-22-12-8-7-9-13-22)28(32-6)23-14-10-11-15-25(23)31-5/h7-15,20-21,24,26-28H,16-19H2,1-6H3/t20-,21+,24-,26-,27-,28+/m1/s1
InChIKeySQKSRYVPHUQBQG-HRNHFMKWSA-N
MW530.61 g/mol
LogP5.46
Rot. Bonds8

About (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

(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 (PubChem CID 11692257) has the molecular formula C29H41NO3Se and a molecular weight of 530.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11692257
Molecular FormulaC29H41NO3Se
Molecular Weight530.61 g/mol
Exact Mass531.23
IUPAC Name(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
SMILESCOc1ccccc1[C@H](OC)[C@@H](CN1[C@H](C)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)[Se]c1ccccc1
InChIInChI=1S/C29H41NO3Se/c1-20-16-17-24-26(18-20)33-21(2)30(29(24,3)4)19-27(34-22-12-8-7-9-13-22)28(32-6)23-14-10-11-15-25(23)31-5/h7-15,20-21,24,26-28H,16-19H2,1-6H3/t20-,21+,24-,26-,27-,28+/m1/s1
InChIKeySQKSRYVPHUQBQG-HRNHFMKWSA-N
XLogP5.46
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.46
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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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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]-2,4,4,7-tetramethyl-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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11692257) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1[C@H](OC)[C@@H](CN1[C@H](C)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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is SQKSRYVPHUQBQG-HRNHFMKWSA-N. The full InChI is InChI=1S/C29H41NO3Se/c1-20-16-17-24-26(18-20)33-21(2)30(29(24,3)4)19-27(34-22-12-8-7-9-13-22)28(32-6)23-14-10-11-15-25(23)31-5/h7-15,20-21,24,26-28H,16-19H2,1-6H3/t20-,21+,24-,26-,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.61 g/mol, XLogP of 5.46, 8 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]-2,4,4,7-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11692257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).