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

C11H19NO2 — CID 162410546

IUPAC(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)NC2(C)C
InChIInChI=1S/C11H19NO2/c1-7-4-5-8-9(6-7)14-10(13)12-11(8,2)3/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyCTNUPUVJWPRHAC-IWSPIJDZSA-N
MW197.28 g/mol
LogP2.31
Rot. Bonds

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

(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one (PubChem CID 162410546) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
PubChem CID162410546
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)NC2(C)C
InChIInChI=1S/C11H19NO2/c1-7-4-5-8-9(6-7)14-10(13)12-11(8,2)3/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9-/m1/s1
InChIKeyCTNUPUVJWPRHAC-IWSPIJDZSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(4S,4aR,8aS)-8a-methyl-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 15481138
4-(2-Methylpropyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
CID 5124943
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-tert-butylcarbamate
CID 58004822
8a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 59871613
5,8-Dimethyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
CID 147751894
2-[(4S,4aR,8aR)-2-oxo-4-propan-2-yl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-8a-yl]acetonitrile
CID 11806637
4-Propan-2-yl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-2-one
CID 14271712
4-Cyclohexyl-4-methyl-1,3-oxazinan-2-one
CID 105450803
4,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-benzo[d][1,3]oxazin-2-one
CID 130023939

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The IUPAC name of (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one (CID 162410546) is (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one is C[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)NC2(C)C.
What is the InChIKey of (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
The InChIKey is CTNUPUVJWPRHAC-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7-4-5-8-9(6-7)14-10(13)12-11(8,2)3/h7-9H,4-6H2,1-3H3,(H,12,13)/t7-,8-,9-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one?
(4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one has a molecular weight of 197.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazin-2-one is sourced from PubChem (CID 162410546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).