1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone

C20H29NO2 — CID 102268567

IUPAC1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C20H29NO2/c1-14-10-11-17-18(12-14)23-19(15(2)22)21(20(17,3)4)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3/t14-,17-,18+,19+/m1/s1
InChIKeyUZHIWSIZKPBPDF-OAOYMFHYSA-N
MW315.46 g/mol
LogP4.02
Rot. Bonds3

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

1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone (PubChem CID 102268567) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone
PubChem CID102268567
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone
SMILESCC(=O)[C@@H]1O[C@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C20H29NO2/c1-14-10-11-17-18(12-14)23-19(15(2)22)21(20(17,3)4)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3/t14-,17-,18+,19+/m1/s1
InChIKeyUZHIWSIZKPBPDF-OAOYMFHYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone (CID 102268567) is 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone is CC(=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,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone?
The InChIKey is UZHIWSIZKPBPDF-OAOYMFHYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14-10-11-17-18(12-14)23-19(15(2)22)21(20(17,3)4)13-16-8-6-5-7-9-16/h5-9,14,17-19H,10-13H2,1-4H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone?
1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone has a molecular weight of 315.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4aS,7R,8aS)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]ethanone is sourced from PubChem (CID 102268567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).