(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one

C17H20O3 — CID 102396317

IUPAC(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(O)C[C@H]2c1ccccc1
InChIInChI=1S/C17H20O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12,15,19H,8-10H2,1-2H3/t12-,15?/m0/s1
InChIKeyTUPHXAVZXQZDOI-SFVWDYPZSA-N
MW272.34 g/mol
LogP3.15
Rot. Bonds1

About (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one

(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one (PubChem CID 102396317) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one.

Molecular Properties

Compound Name(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
PubChem CID102396317
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(O)C[C@H]2c1ccccc1
InChIInChI=1S/C17H20O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12,15,19H,8-10H2,1-2H3/t12-,15?/m0/s1
InChIKeyTUPHXAVZXQZDOI-SFVWDYPZSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-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
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
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
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
4-[4-(dimethylamino)phenyl]-7,7-dimethyl-3,4,6,8-tetrahydrochromene-2,5-dione
CID 3627833
8,8-dimethyl-3,5-diphenyl-2,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
CID 3353892

Frequently Asked Questions

What is the IUPAC name of (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The IUPAC name of (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one (CID 102396317) is (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one.
What is the SMILES notation for (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The canonical SMILES for (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(O)C[C@H]2c1ccccc1.
What is the InChIKey of (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
The InChIKey is TUPHXAVZXQZDOI-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H20O3/c1-17(2)9-13(18)16-12(11-6-4-3-5-7-11)8-15(19)20-14(16)10-17/h3-7,12,15,19H,8-10H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one?
(4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one has a molecular weight of 272.34 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-hydroxy-7,7-dimethyl-4-phenyl-3,4,6,8-tetrahydro-2H-chromen-5-one is sourced from PubChem (CID 102396317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).