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

C27H35NOSe — CID 10576245

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C[Se]c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C27H35NOSe/c1-21-16-17-24-25(19-21)29-26(20-30-23-14-8-5-9-15-23)28(27(24,2)3)18-10-13-22-11-6-4-7-12-22/h4-15,21,24-26H,16-20H2,1-3H3/b13-10+/t21-,24-,25-,26+/m1/s1
InChIKeyVZZVBCXOQWRSTE-NTNHRUKZSA-N
MW468.54 g/mol
LogP5.39
Rot. Bonds6

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

(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 10576245) has the molecular formula C27H35NOSe and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID10576245
Molecular FormulaC27H35NOSe
Molecular Weight468.54 g/mol
Exact Mass469.19
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C[Se]c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C27H35NOSe/c1-21-16-17-24-25(19-21)29-26(20-30-23-14-8-5-9-15-23)28(27(24,2)3)18-10-13-22-11-6-4-7-12-22/h4-15,21,24-26H,16-20H2,1-3H3/b13-10+/t21-,24-,25-,26+/m1/s1
InChIKeyVZZVBCXOQWRSTE-NTNHRUKZSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 10576245) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C[Se]c1ccccc1)N(C/C=C/c1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is VZZVBCXOQWRSTE-NTNHRUKZSA-N. The full InChI is InChI=1S/C27H35NOSe/c1-21-16-17-24-25(19-21)29-26(20-30-23-14-8-5-9-15-23)28(27(24,2)3)18-10-13-22-11-6-4-7-12-22/h4-15,21,24-26H,16-20H2,1-3H3/b13-10+/t21-,24-,25-,26+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 468.54 g/mol, XLogP of 5.39, 6 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-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 10576245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).