(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one

C22H31NO2Se — CID 10716999

IUPAC(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2Se/c1-5-9-20(24)23-21(15-26-17-10-7-6-8-11-17)25-19-14-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,21+/m1/s1
InChIKeyVUZRBHUOPRAORX-UAAXDJHRSA-N
MW420.46 g/mol
LogP3.78
Rot. Bonds4

About (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one

(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one (PubChem CID 10716999) has the molecular formula C22H31NO2Se and a molecular weight of 420.46 g/mol. Its IUPAC name is (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one
PubChem CID10716999
Molecular FormulaC22H31NO2Se
Molecular Weight420.46 g/mol
Exact Mass421.15
IUPAC Name(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2Se/c1-5-9-20(24)23-21(15-26-17-10-7-6-8-11-17)25-19-14-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,21+/m1/s1
InChIKeyVUZRBHUOPRAORX-UAAXDJHRSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one (CID 10716999) is (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one is C/C=C/C(=O)N1[C@H](C[Se]c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one?
The InChIKey is VUZRBHUOPRAORX-UAAXDJHRSA-N. The full InChI is InChI=1S/C22H31NO2Se/c1-5-9-20(24)23-21(15-26-17-10-7-6-8-11-17)25-19-14-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b9-5+/t16-,18-,19-,21+/m1/s1.
What are the key properties of (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one?
(E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one has a molecular weight of 420.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-3-yl]but-2-en-1-one is sourced from PubChem (CID 10716999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).