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

C25H29NO5 — CID 54717343

IUPAC(2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C25H29NO5/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)31-25)21(4-2)19-11-8-12-20(16-19)26(29)30/h5-12,16,21,27H,3-4,13-15,17H2,1-2H3/t21-,25-/m1/s1
InChIKeyIVSBNHGCCSIIRX-PXDATVDWSA-N
MW423.51 g/mol
LogP6.02
Rot. Bonds9

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

(2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54717343) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name(2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54717343
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C25H29NO5/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)31-25)21(4-2)19-11-8-12-20(16-19)26(29)30/h5-12,16,21,27H,3-4,13-15,17H2,1-2H3/t21-,25-/m1/s1
InChIKeyIVSBNHGCCSIIRX-PXDATVDWSA-N
XLogP6.02
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54717343) is (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is IVSBNHGCCSIIRX-PXDATVDWSA-N. The full InChI is InChI=1S/C25H29NO5/c1-3-14-25(15-13-18-9-6-5-7-10-18)17-22(27)23(24(28)31-25)21(4-2)19-11-8-12-20(16-19)26(29)30/h5-12,16,21,27H,3-4,13-15,17H2,1-2H3/t21-,25-/m1/s1.
What are the key properties of (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
(2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 423.51 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-5-[(1R)-1-(3-nitrophenyl)propyl]-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54717343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).