(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione

C26H26N2O3 — CID 163793329

IUPAC(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
SMILESCCC1=NN(c2ccccc2)C(=O)[C@]12OC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1
InChIInChI=1S/C26H26N2O3/c1-4-21-26(24(30)28(27-21)18-13-9-6-10-14-18)23(17-11-7-5-8-12-17)22-19(29)15-25(2,3)16-20(22)31-26/h5-14,23H,4,15-16H2,1-3H3/t23-,26-/m0/s1
InChIKeyMYSAMNGTWRNRCZ-OZXSUGGESA-N
MW414.51 g/mol
LogP5.00
Rot. Bonds3

About (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione

(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione (PubChem CID 163793329) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione.

Molecular Properties

Compound Name(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
PubChem CID163793329
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
SMILESCCC1=NN(c2ccccc2)C(=O)[C@]12OC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1
InChIInChI=1S/C26H26N2O3/c1-4-21-26(24(30)28(27-21)18-13-9-6-10-14-18)23(17-11-7-5-8-12-17)22-19(29)15-25(2,3)16-20(22)31-26/h5-14,23H,4,15-16H2,1-3H3/t23-,26-/m0/s1
InChIKeyMYSAMNGTWRNRCZ-OZXSUGGESA-N
XLogP5.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 102223154
3a,6,6-trimethyl-3-phenyl-1,5,7,8b-tetrahydro-[1]benzofuro[2,3-b]pyrrole-2,8-dione
CID 14471228
(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 1107067
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
(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
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
CID 102396317
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
3-benzoyl-6,6-dimethyl-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 102136475
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione?
The IUPAC name of (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione (CID 163793329) is (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione.
What is the SMILES notation for (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione?
The canonical SMILES for (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione is CCC1=NN(c2ccccc2)C(=O)[C@]12OC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1.
What is the InChIKey of (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione?
The InChIKey is MYSAMNGTWRNRCZ-OZXSUGGESA-N. The full InChI is InChI=1S/C26H26N2O3/c1-4-21-26(24(30)28(27-21)18-13-9-6-10-14-18)23(17-11-7-5-8-12-17)22-19(29)15-25(2,3)16-20(22)31-26/h5-14,23H,4,15-16H2,1-3H3/t23-,26-/m0/s1.
What are the key properties of (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione?
(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione has a molecular weight of 414.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione is sourced from PubChem (CID 163793329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).