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

C22H31NO2 — CID 10969911

IUPAC[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC/C=C/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,21+/m1/s1
InChIKeyKJOXCXDYNJDMJO-NDLYISFZSA-N
MW341.50 g/mol
LogP4.69
Rot. Bonds4

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

[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (PubChem CID 10969911) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
PubChem CID10969911
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESC/C=C/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C22H31NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,21+/m1/s1
InChIKeyKJOXCXDYNJDMJO-NDLYISFZSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11567027
(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-phenylmethanone
CID 14571045
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-2-methylpropan-1-one
CID 14571050
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)propan-1-one
CID 14571052
1-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)pentan-1-one
CID 73043158
4-(1-Benzylpiperidin-4-yl)-2-methoxy-1-phenylbutan-1-one
CID 23223154
2-Methoxy-2-(4-methoxypiperidin-1-yl)-1-phenylpropan-1-one
CID 53947798
2-Methoxy-2-morpholin-4-yl-1-(4-phenylphenyl)propan-1-one
CID 163406149
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11022525
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-(3-methylbut-2-enyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11100353
[(2S,4aS,7R,8aR)-3-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11324519
[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
CID 11373833

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (CID 10969911) is [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is C/C=C/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C.
What is the InChIKey of [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The InChIKey is KJOXCXDYNJDMJO-NDLYISFZSA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-6-14-23-21(20(24)17-10-8-7-9-11-17)25-19-15-16(2)12-13-18(19)22(23,3)4/h5-11,16,18-19,21H,12-15H2,1-4H3/b6-5+/t16-,18-,19-,21+/m1/s1.
What are the key properties of [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
[(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone has a molecular weight of 341.50 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,7R,8aR)-3-[(E)-but-2-enyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is sourced from PubChem (CID 10969911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).