[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone

C29H37NO2 — CID 11373833

IUPAC[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESCC/C=C(/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)c1ccccc1
InChIInChI=1S/C29H37NO2/c1-5-12-24(22-13-8-6-9-14-22)20-30-28(27(31)23-15-10-7-11-16-23)32-26-19-21(2)17-18-25(26)29(30,3)4/h6-16,21,25-26,28H,5,17-20H2,1-4H3/b24-12-/t21-,25-,26-,28+/m1/s1
InChIKeyGQUBFQMGYKEZCN-XNKAZFJOSA-N
MW431.62 g/mol
LogP6.60
Rot. Bonds6

About [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (PubChem CID 11373833) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
PubChem CID11373833
Molecular FormulaC29H37NO2
Molecular Weight431.62 g/mol
Exact Mass431.28
IUPAC Name[(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone
SMILESCC/C=C(/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)c1ccccc1
InChIInChI=1S/C29H37NO2/c1-5-12-24(22-13-8-6-9-14-22)20-30-28(27(31)23-15-10-7-11-16-23)32-26-19-21(2)17-18-25(26)29(30,3)4/h6-16,21,25-26,28H,5,17-20H2,1-4H3/b24-12-/t21-,25-,26-,28+/m1/s1
InChIKeyGQUBFQMGYKEZCN-XNKAZFJOSA-N
XLogP6.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.62
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-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)-4,4,7-trimethyl-3-[(E)-2-phenylpent-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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone (CID 11373833) is [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-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-[(E)-2-phenylpent-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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is CC/C=C(/CN1[C@H](C(=O)c2ccccc2)O[C@@H]2C[C@H](C)CC[C@H]2C1(C)C)c1ccccc1.
What is the InChIKey of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone?
The InChIKey is GQUBFQMGYKEZCN-XNKAZFJOSA-N. The full InChI is InChI=1S/C29H37NO2/c1-5-12-24(22-13-8-6-9-14-22)20-30-28(27(31)23-15-10-7-11-16-23)32-26-19-21(2)17-18-25(26)29(30,3)4/h6-16,21,25-26,28H,5,17-20H2,1-4H3/b24-12-/t21-,25-,26-,28+/m1/s1.
What are the key properties of [(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-2-phenylpent-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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone has a molecular weight of 431.62 g/mol, XLogP of 6.60, 6 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-[(E)-2-phenylpent-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-phenylmethanone is sourced from PubChem (CID 11373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).