4-acetyl-8-methoxy-4H-isochromene-1,3-dione

C12H10O5 — CID 121010360

IUPAC4-acetyl-8-methoxy-4H-isochromene-1,3-dione
SMILESCOc1cccc2c1C(=O)OC(=O)C2C(C)=O
InChIInChI=1S/C12H10O5/c1-6(13)9-7-4-3-5-8(16-2)10(7)12(15)17-11(9)14/h3-5,9H,1-2H3
InChIKeyCGSRJQRSPRRYDT-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.06
Rot. Bonds2

About 4-acetyl-8-methoxy-4H-isochromene-1,3-dione

4-acetyl-8-methoxy-4H-isochromene-1,3-dione (PubChem CID 121010360) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-acetyl-8-methoxy-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name4-acetyl-8-methoxy-4H-isochromene-1,3-dione
PubChem CID121010360
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4-acetyl-8-methoxy-4H-isochromene-1,3-dione
SMILESCOc1cccc2c1C(=O)OC(=O)C2C(C)=O
InChIInChI=1S/C12H10O5/c1-6(13)9-7-4-3-5-8(16-2)10(7)12(15)17-11(9)14/h3-5,9H,1-2H3
InChIKeyCGSRJQRSPRRYDT-UHFFFAOYSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-4-methyl-4H-isochromene-1,3-dione
CID 11790367
(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10248122
N-(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)formamide
CID 134845453
(3R)-3-hydroxy-7-methoxy-2-methyl-3H-isoindol-1-one
CID 820535
3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
CID 5225835
(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 11613087
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
(3R)-3-amino-7-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 11608195
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
2-(4-hydroxyphenyl)-4-methoxy-1-benzofuran-3-one
CID 141074039
S-methyl 5-methoxy-2-oxo-3,4-dihydro-1H-naphthalene-1-carbothioate
CID 12541345

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-8-methoxy-4H-isochromene-1,3-dione?
The IUPAC name of 4-acetyl-8-methoxy-4H-isochromene-1,3-dione (CID 121010360) is 4-acetyl-8-methoxy-4H-isochromene-1,3-dione.
What is the SMILES notation for 4-acetyl-8-methoxy-4H-isochromene-1,3-dione?
The canonical SMILES for 4-acetyl-8-methoxy-4H-isochromene-1,3-dione is COc1cccc2c1C(=O)OC(=O)C2C(C)=O.
What is the InChIKey of 4-acetyl-8-methoxy-4H-isochromene-1,3-dione?
The InChIKey is CGSRJQRSPRRYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-6(13)9-7-4-3-5-8(16-2)10(7)12(15)17-11(9)14/h3-5,9H,1-2H3.
What are the key properties of 4-acetyl-8-methoxy-4H-isochromene-1,3-dione?
4-acetyl-8-methoxy-4H-isochromene-1,3-dione has a molecular weight of 234.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-8-methoxy-4H-isochromene-1,3-dione is sourced from PubChem (CID 121010360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).