(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

C25H30O4 — CID 1106078

IUPAC(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
SMILESCC1(C)CC(=O)C([C@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1
InChIInChI=1S/C25H30O4/c1-24(2)11-17(26)22(18(27)12-24)16-10-20(15-8-6-5-7-9-15)29-21-14-25(3,4)13-19(28)23(16)21/h5-9,16,20,26H,10-14H2,1-4H3/t16-,20+/m1/s1
InChIKeyABRCJYCWTUTXKV-UZLBHIALSA-N
MW394.51 g/mol
LogP5.61
Rot. Bonds2

About (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

(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 (PubChem CID 1106078) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1106078
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name(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
SMILESCC1(C)CC(=O)C([C@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1
InChIInChI=1S/C25H30O4/c1-24(2)11-17(26)22(18(27)12-24)16-10-20(15-8-6-5-7-9-15)29-21-14-25(3,4)13-19(28)23(16)21/h5-9,16,20,26H,10-14H2,1-4H3/t16-,20+/m1/s1
InChIKeyABRCJYCWTUTXKV-UZLBHIALSA-N
XLogP5.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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

(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
(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
methyl 2-hydroxy-7,7-dimethyl-5-oxo-4-phenyl-3,4,6,8-tetrahydrochromene-2-carboxylate
CID 11002036
(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 156612726
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-6-phenylmethoxy-4,9-dihydro-2H-xanthen-1-one
CID 139922828
5-phenyloxolane-2,3-dione
CID 14450727
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
4-(4-chlorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3804778
11-hydroxy-12-methyl-5-phenyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
CID 162862438
ethyl 2-[(1S,9R)-5,5-dimethyl-3-oxo-8-oxa-10-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11,13,15-tetraen-10-yl]acetate
CID 46236346

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC(=O)C([C@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1.
What is the InChIKey of (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?
The InChIKey is ABRCJYCWTUTXKV-UZLBHIALSA-N. The full InChI is InChI=1S/C25H30O4/c1-24(2)11-17(26)22(18(27)12-24)16-10-20(15-8-6-5-7-9-15)29-21-14-25(3,4)13-19(28)23(16)21/h5-9,16,20,26H,10-14H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.51 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1106078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).