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

C17H19NO5 — CID 15054473

IUPAC(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H19NO5/c1-17(2)8-11(19)15-13(9-17)23-16(18(20)21)14(15)10-6-4-5-7-12(10)22-3/h4-7,14,16H,8-9H2,1-3H3/t14-,16-/m1/s1
InChIKeyYBUYDYCJJKSKHK-GDBMZVCRSA-N
MW317.34 g/mol
LogP3.06
Rot. Bonds3

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

(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 15054473) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID15054473
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCOc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@H]1[N+](=O)[O-]
InChIInChI=1S/C17H19NO5/c1-17(2)8-11(19)15-13(9-17)23-16(18(20)21)14(15)10-6-4-5-7-12(10)22-3/h4-7,14,16H,8-9H2,1-3H3/t14-,16-/m1/s1
InChIKeyYBUYDYCJJKSKHK-GDBMZVCRSA-N
XLogP3.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
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'}

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

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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
2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
CID 90734579
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 27556789
10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 5045476
N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
CID 98152726
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776
(5S)-5-(2-methoxyphenyl)-3,3-dimethyloxolan-2-one
CID 155935569
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 15054473) is (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)O[C@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is YBUYDYCJJKSKHK-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H19NO5/c1-17(2)8-11(19)15-13(9-17)23-16(18(20)21)14(15)10-6-4-5-7-12(10)22-3/h4-7,14,16H,8-9H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one?
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 317.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 15054473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).