6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one

C21H23NO6 — CID 46898046

IUPAC6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c([C@H](O)C/C(C)=C/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1C
InChIInChI=1S/C21H23NO6/c1-13(6-5-7-16-8-10-17(11-9-16)22(25)26)12-18(23)20-14(2)19(27-4)15(3)21(24)28-20/h5-11,18,23H,12H2,1-4H3/b7-5+,13-6+/t18-/m1/s1
InChIKeyXXCKGCTXHBAKLR-RLZVURMLSA-N
MW385.42 g/mol
LogP4.26
Rot. Bonds7

About 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one

6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one (PubChem CID 46898046) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID46898046
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c([C@H](O)C/C(C)=C/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1C
InChIInChI=1S/C21H23NO6/c1-13(6-5-7-16-8-10-17(11-9-16)22(25)26)12-18(23)20-14(2)19(27-4)15(3)21(24)28-20/h5-11,18,23H,12H2,1-4H3/b7-5+,13-6+/t18-/m1/s1
InChIKeyXXCKGCTXHBAKLR-RLZVURMLSA-N
XLogP4.26
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
4-hydroxy-5-methyl-2-[2-(4-nitrophenyl)ethenyl]-1,3-oxazin-6-one
CID 137193275
2-[(E)-4-hydroxy-4-(4-nitrophenyl)but-1-enyl]-6-methoxy-3,5-dimethylpyran-4-one
CID 56839902
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
4-hydroxy-6-methyl-3-[(2E,4E,6E)-7-(4-nitrophenyl)hepta-2,4,6-trienoyl]pyran-2-one
CID 136792263
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
CID 70504973
(E,2S)-4-(4-nitrophenyl)but-3-en-2-ol
CID 23730866
(E,3R)-4,4-dimethyl-1-(4-nitrophenyl)pent-1-en-3-ol
CID 171365744
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318
(2E,4E)-N-methoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 134907476

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one (CID 46898046) is 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one is COc1c(C)c([C@H](O)C/C(C)=C/C=C/c2ccc([N+](=O)[O-])cc2)oc(=O)c1C.
What is the InChIKey of 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The InChIKey is XXCKGCTXHBAKLR-RLZVURMLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13(6-5-7-16-8-10-17(11-9-16)22(25)26)12-18(23)20-14(2)19(27-4)15(3)21(24)28-20/h5-11,18,23H,12H2,1-4H3/b7-5+,13-6+/t18-/m1/s1.
What are the key properties of 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one?
6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one has a molecular weight of 385.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,3E,5E)-1-hydroxy-3-methyl-6-(4-nitrophenyl)hexa-3,5-dienyl]-4-methoxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 46898046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).