[(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

C20H29NO2 — CID 11324519

IUPAC[(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
SMILESCCN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C20H29NO2/c1-5-21-19(18(22)15-9-7-6-8-10-15)23-17-13-14(2)11-12-16(17)20(21,3)4/h6-10,14,16-17,19H,5,11-13H2,1-4H3/t14-,16-,17-,19+/m1/s1
InChIKeyHABNSPLCHPMUBN-MYZZLAAOSA-N
MW315.46 g/mol
LogP4.13
Rot. Bonds3

About [(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

[(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 (PubChem CID 11324519) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11324519
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(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
SMILESCCN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C
InChIInChI=1S/C20H29NO2/c1-5-21-19(18(22)15-9-7-6-8-10-15)23-17-13-14(2)11-12-16(17)20(21,3)4/h6-10,14,16-17,19H,5,11-13H2,1-4H3/t14-,16-,17-,19+/m1/s1
InChIKeyHABNSPLCHPMUBN-MYZZLAAOSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is 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)-3-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The InChIKey is HABNSPLCHPMUBN-MYZZLAAOSA-N. The full InChI is InChI=1S/C20H29NO2/c1-5-21-19(18(22)15-9-7-6-8-10-15)23-17-13-14(2)11-12-16(17)20(21,3)4/h6-10,14,16-17,19H,5,11-13H2,1-4H3/t14-,16-,17-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 315.46 g/mol, XLogP of 4.13, 3 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-ethyl-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 11324519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).