1-[(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]-2-methylpropan-1-one

C22H33NO2 — CID 14571051

IUPAC1-[(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]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C22H33NO2/c1-15(2)20(24)21-23(14-17-9-7-6-8-10-17)22(4,5)18-12-11-16(3)13-19(18)25-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19-,21+/m1/s1
InChIKeyXMULJBPTZQXRIU-VELGLUOQSA-N
MW343.51 g/mol
LogP4.65
Rot. Bonds4

About 1-[(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]-2-methylpropan-1-one

1-[(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]-2-methylpropan-1-one (PubChem CID 14571051) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[(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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(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]-2-methylpropan-1-one
PubChem CID14571051
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1-[(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]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C22H33NO2/c1-15(2)20(24)21-23(14-17-9-7-6-8-10-17)22(4,5)18-12-11-16(3)13-19(18)25-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19-,21+/m1/s1
InChIKeyXMULJBPTZQXRIU-VELGLUOQSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(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]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-methylpropan-1-one?
The IUPAC name of 1-[(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]-2-methylpropan-1-one (CID 14571051) is 1-[(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]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(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]-2-methylpropan-1-one?
The canonical SMILES for 1-[(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]-2-methylpropan-1-one is CC(C)C(=O)[C@@H]1O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-[(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]-2-methylpropan-1-one?
The InChIKey is XMULJBPTZQXRIU-VELGLUOQSA-N. The full InChI is InChI=1S/C22H33NO2/c1-15(2)20(24)21-23(14-17-9-7-6-8-10-17)22(4,5)18-12-11-16(3)13-19(18)25-21/h6-10,15-16,18-19,21H,11-14H2,1-5H3/t16-,18-,19-,21+/m1/s1.
What are the key properties of 1-[(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]-2-methylpropan-1-one?
1-[(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]-2-methylpropan-1-one has a molecular weight of 343.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2-methylpropan-1-one is sourced from PubChem (CID 14571051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).