(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate

C21H20O5 — CID 42107495

IUPAC(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCC(=O)c1cc(C)ccc1OC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1
InChIInChI=1S/C21H20O5/c1-12-5-7-15-11-21(4,26-19(23)17(15)10-12)20(24)25-18-8-6-13(2)9-16(18)14(3)22/h5-10H,11H2,1-4H3/t21-/m1/s1
InChIKeyISWBAQDAUGRPAK-OAQYLSRUSA-N
MW352.39 g/mol
LogP3.58
Rot. Bonds3

About (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate

(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 42107495) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Name(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID42107495
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCC(=O)c1cc(C)ccc1OC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1
InChIInChI=1S/C21H20O5/c1-12-5-7-15-11-21(4,26-19(23)17(15)10-12)20(24)25-18-8-6-13(2)9-16(18)14(3)22/h5-10H,11H2,1-4H3/t21-/m1/s1
InChIKeyISWBAQDAUGRPAK-OAQYLSRUSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41493726
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
dimethyl 2-[[(3S)-3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 41493733
(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 2983064
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
3-(aminomethyl)-3,7-dimethyl-4H-isochromen-1-one
CID 165441348
1-[5-methyl-2-(trideuteriomethoxy)phenyl]ethanone
CID 162369564
(3R)-N-(2,5-dimethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 938867
1-[1-(3,7-dimethyl-1-oxo-4H-isochromene-3-carbonyl)piperidin-4-yl]triazole-4-carboxamide
CID 155963094
dimethyl 2-[[(3S)-3,6-dimethyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 7632914
N-(3,5-dimethylphenyl)-3,6-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 4911830
[4-methyl-2-(2-methyloxiran-2-yl)phenyl] acetate
CID 12543275

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate (CID 42107495) is (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate is CC(=O)c1cc(C)ccc1OC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1.
What is the InChIKey of (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is ISWBAQDAUGRPAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20O5/c1-12-5-7-15-11-21(4,26-19(23)17(15)10-12)20(24)25-18-8-6-13(2)9-16(18)14(3)22/h5-10H,11H2,1-4H3/t21-/m1/s1.
What are the key properties of (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate?
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 42107495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).