(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one

C17H20O2 — CID 824554

IUPAC(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESCC1(C)CCCC2=C1CC(=O)O[C@@H]2c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2)10-6-9-13-14(17)11-15(18)19-16(13)12-7-4-3-5-8-12/h3-5,7-8,16H,6,9-11H2,1-2H3/t16-/m1/s1
InChIKeyGIRNTLYZPDTGAI-MRXNPFEDSA-N
MW256.34 g/mol
LogP4.18
Rot. Bonds1

About (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one

(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one (PubChem CID 824554) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one.

Molecular Properties

Compound Name(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
PubChem CID824554
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESCC1(C)CCCC2=C1CC(=O)O[C@@H]2c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2)10-6-9-13-14(17)11-15(18)19-16(13)12-7-4-3-5-8-12/h3-5,7-8,16H,6,9-11H2,1-2H3/t16-/m1/s1
InChIKeyGIRNTLYZPDTGAI-MRXNPFEDSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
2-phenyl-1,3-dioxane-4,6-dione;silane
CID 157111906
3,3-dimethyl-6-phenyloxan-2-one
CID 171853852
(6R)-6-methyl-6-phenyloxan-2-one
CID 100971522
(3S,4R,9S)-9-ethyl-3,4-diphenyl-1-azatricyclo[7.3.1.05,13]tridec-5(13)-en-2-one
CID 11036069
(1S)-7-chloro-1-phenyl-1,4-dihydroisochromen-3-one
CID 129404479
2,3-diphenylcyclododecane-1,4-dione
CID 101032541
2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 18730132
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
(6S)-5,5-dimethyl-6-phenylpiperidin-2-one
CID 138970238
3-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 86097455

Frequently Asked Questions

What is the IUPAC name of (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The IUPAC name of (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one (CID 824554) is (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one.
What is the SMILES notation for (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The canonical SMILES for (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one is CC1(C)CCCC2=C1CC(=O)O[C@@H]2c1ccccc1.
What is the InChIKey of (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
The InChIKey is GIRNTLYZPDTGAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20O2/c1-17(2)10-6-9-13-14(17)11-15(18)19-16(13)12-7-4-3-5-8-12/h3-5,7-8,16H,6,9-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one?
(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one has a molecular weight of 256.34 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one is sourced from PubChem (CID 824554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).