7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

C12H14O4 — CID 163116437

IUPAC7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc(C)c2c1C(=O)OC(C)C2
InChIInChI=1S/C12H14O4/c1-6-4-9(13)11(15-3)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3
InChIKeyZYKPMWDBGAQKIC-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.81
Rot. Bonds1

About 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one (PubChem CID 163116437) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
PubChem CID163116437
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
SMILESCOc1c(O)cc(C)c2c1C(=O)OC(C)C2
InChIInChI=1S/C12H14O4/c1-6-4-9(13)11(15-3)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3
InChIKeyZYKPMWDBGAQKIC-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-hydroxy-5,6-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 15677559
(3R)-5-chloro-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid
CID 71561208
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde
CID 44577733
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
CID 14807793
6-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl)-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
CID 102072097
(3S)-6-(3,7-dimethylocta-2,6-dienoxy)-8-hydroxy-5-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 162803519
5,7-dichloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 101281145
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one (CID 163116437) is 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one is COc1c(O)cc(C)c2c1C(=O)OC(C)C2.
What is the InChIKey of 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one?
The InChIKey is ZYKPMWDBGAQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-4-9(13)11(15-3)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3.
What are the key properties of 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one?
7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163116437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).