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

C16H17NO4 — CID 7408066

IUPAC(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]([N+](=O)[O-])[C@H]2c1ccccc1
InChIInChI=1S/C16H17NO4/c1-16(2)8-11(18)14-12(9-16)21-15(17(19)20)13(14)10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyYTRWCCLSIMWTLS-DZGCQCFKSA-N
MW287.31 g/mol
LogP3.05
Rot. Bonds2

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

(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 7408066) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID7408066
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@@H]([N+](=O)[O-])[C@H]2c1ccccc1
InChIInChI=1S/C16H17NO4/c1-16(2)8-11(18)14-12(9-16)21-15(17(19)20)13(14)10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1
InChIKeyYTRWCCLSIMWTLS-DZGCQCFKSA-N
XLogP3.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
N-[(Z)-[(2S,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-ylidene]amino]aniline
CID 98152726
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
(2S,4R)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-7,7-dimethyl-2-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 1106078
3-(4-chlorophenyl)-2-nitro-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 3369894
7,7-dimethyl-4-(4-nitrophenyl)-2-phenyl-6,8-dihydro-4H-chromen-5-one
CID 102470484
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
2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
CID 90734579

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 7408066) is (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-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]2c1ccccc1.
What is the InChIKey of (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is YTRWCCLSIMWTLS-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2)8-11(18)14-12(9-16)21-15(17(19)20)13(14)10-6-4-3-5-7-10/h3-7,13,15H,8-9H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 287.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 7408066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).