(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C23H35NOSe — CID 10764606

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1
InChIInChI=1S/C23H35NOSe/c1-17(2)15-22-24(13-14-26-19-9-7-6-8-10-19)23(4,5)20-12-11-18(3)16-21(20)25-22/h6-10,15,18,20-22H,11-14,16H2,1-5H3/t18-,20-,21-,22+/m1/s1
InChIKeyKDMLJIKUELMPHI-NMIHRBCNSA-N
MW420.50 g/mol
LogP4.64
Rot. Bonds5

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10764606) has the molecular formula C23H35NOSe and a molecular weight of 420.50 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10764606
Molecular FormulaC23H35NOSe
Molecular Weight420.50 g/mol
Exact Mass421.19
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC(C)=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1
InChIInChI=1S/C23H35NOSe/c1-17(2)15-22-24(13-14-26-19-9-7-6-8-10-19)23(4,5)20-12-11-18(3)16-21(20)25-22/h6-10,15,18,20-22H,11-14,16H2,1-5H3/t18-,20-,21-,22+/m1/s1
InChIKeyKDMLJIKUELMPHI-NMIHRBCNSA-N
XLogP4.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-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)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10764606) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CC(C)=C[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1CC[Se]c1ccccc1.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is KDMLJIKUELMPHI-NMIHRBCNSA-N. The full InChI is InChI=1S/C23H35NOSe/c1-17(2)15-22-24(13-14-26-19-9-7-6-8-10-19)23(4,5)20-12-11-18(3)16-21(20)25-22/h6-10,15,18,20-22H,11-14,16H2,1-5H3/t18-,20-,21-,22+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 420.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(2-methylprop-1-enyl)-3-(2-phenylselanylethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10764606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).