(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

C25H31NO3 — CID 54718146

IUPAC(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N)c2)C(=O)O1
InChIInChI=1S/C25H31NO3/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)29-25)21(4-2)19-11-8-12-20(26)16-19/h5-12,16,21,27H,3-4,13-15,17,26H2,1-2H3/t21-,25-/m1/s1
InChIKeyRTBSCIQDEJVUMV-PXDATVDWSA-N
MW393.53 g/mol
LogP5.69
Rot. Bonds8

About (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54718146) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54718146
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N)c2)C(=O)O1
InChIInChI=1S/C25H31NO3/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)29-25)21(4-2)19-11-8-12-20(26)16-19/h5-12,16,21,27H,3-4,13-15,17,26H2,1-2H3/t21-,25-/m1/s1
InChIKeyRTBSCIQDEJVUMV-PXDATVDWSA-N
XLogP5.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54718146) is (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N)c2)C(=O)O1.
What is the InChIKey of (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is RTBSCIQDEJVUMV-PXDATVDWSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)29-25)21(4-2)19-11-8-12-20(26)16-19/h5-12,16,21,27H,3-4,13-15,17,26H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
(2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 393.53 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(1R)-1-(3-aminophenyl)propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54718146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).