[(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

C23H33NO2 — CID 11100353

IUPAC[(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
SMILESCC(C)=CCN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H33NO2/c1-16(2)13-14-24-22(21(25)18-9-7-6-8-10-18)26-20-15-17(3)11-12-19(20)23(24,4)5/h6-10,13,17,19-20,22H,11-12,14-15H2,1-5H3/t17-,19-,20-,22+/m1/s1
InChIKeyNXBHDZINADRHJZ-RQGSJKACSA-N
MW355.52 g/mol
LogP5.08
Rot. Bonds4

About [(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

[(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 (PubChem CID 11100353) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11100353
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[(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
SMILESCC(C)=CCN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C23H33NO2/c1-16(2)13-14-24-22(21(25)18-9-7-6-8-10-18)26-20-15-17(3)11-12-19(20)23(24,4)5/h6-10,13,17,19-20,22H,11-12,14-15H2,1-5H3/t17-,19-,20-,22+/m1/s1
InChIKeyNXBHDZINADRHJZ-RQGSJKACSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)=CCN1[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)-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?
The InChIKey is NXBHDZINADRHJZ-RQGSJKACSA-N. The full InChI is InChI=1S/C23H33NO2/c1-16(2)13-14-24-22(21(25)18-9-7-6-8-10-18)26-20-15-17(3)11-12-19(20)23(24,4)5/h6-10,13,17,19-20,22H,11-12,14-15H2,1-5H3/t17-,19-,20-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 355.52 g/mol, XLogP of 5.08, 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)-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 is sourced from PubChem (CID 11100353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).