(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one

C16H16N2O6 — CID 11809730

IUPAC(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
SMILESCC(=O)C1=C(C)N[C@@]2(O)COC(=O)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-8-12(9(2)19)13(10-4-3-5-11(6-10)18(22)23)14-15(20)24-7-16(14,21)17-8/h3-6,13-14,17,21H,7H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyFACZTWHVKRJVQF-IIAWOOMASA-N
MW332.31 g/mol
LogP1.01
Rot. Bonds3

About (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one

(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one (PubChem CID 11809730) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
PubChem CID11809730
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
SMILESCC(=O)C1=C(C)N[C@@]2(O)COC(=O)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-8-12(9(2)19)13(10-4-3-5-11(6-10)18(22)23)14-15(20)24-7-16(14,21)17-8/h3-6,13-14,17,21H,7H2,1-2H3/t13-,14-,16-/m1/s1
InChIKeyFACZTWHVKRJVQF-IIAWOOMASA-N
XLogP1.01
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
2-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylic acid
CID 175060204
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 171121389
(2S,3S,4S,5S)-2,4-diacetyl-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
CID 93144630
(4S)-3-acetyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7241233
methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
1-[(3aR,4S,5S,6S)-6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-3a,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 7102322
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 11930657

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one?
The IUPAC name of (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one (CID 11809730) is (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one.
What is the SMILES notation for (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one?
The canonical SMILES for (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one is CC(=O)C1=C(C)N[C@@]2(O)COC(=O)[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one?
The InChIKey is FACZTWHVKRJVQF-IIAWOOMASA-N. The full InChI is InChI=1S/C16H16N2O6/c1-8-12(9(2)19)13(10-4-3-5-11(6-10)18(22)23)14-15(20)24-7-16(14,21)17-8/h3-6,13-14,17,21H,7H2,1-2H3/t13-,14-,16-/m1/s1.
What are the key properties of (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one?
(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one has a molecular weight of 332.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one is sourced from PubChem (CID 11809730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).