(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one

C16H16N2O6 — CID 98152747

IUPAC(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]([N+](=O)[O-])[C@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-16(2)7-11(19)14-12(8-16)24-15(18(22)23)13(14)9-4-3-5-10(6-9)17(20)21/h3-6,13,15H,7-8H2,1-2H3/t13-,15-/m0/s1
InChIKeyUQHRGGVWXVAUMF-ZFWWWQNUSA-N
MW332.31 g/mol
LogP2.95
Rot. Bonds3

About (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one

(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 98152747) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID98152747
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]([N+](=O)[O-])[C@H]2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6/c1-16(2)7-11(19)14-12(8-16)24-15(18(22)23)13(14)9-4-3-5-10(6-9)17(20)21/h3-6,13,15H,7-8H2,1-2H3/t13-,15-/m0/s1
InChIKeyUQHRGGVWXVAUMF-ZFWWWQNUSA-N
XLogP2.95
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}

Analyze (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
(10R,10aS)-7,7-dimethyl-10-(3-nitrophenyl)-6,8,10,10a-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 92628999
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
8,8-dimethyl-5-(3-nitrophenyl)-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135715252
(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 6543601
N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
CID 98152726
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3791553

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 98152747) is (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)O[C@H]([N+](=O)[O-])[C@H]2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is UQHRGGVWXVAUMF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-16(2)7-11(19)14-12(8-16)24-15(18(22)23)13(14)9-4-3-5-10(6-9)17(20)21/h3-6,13,15H,7-8H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one?
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 332.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 98152747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).