(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione

C12H14O4 — CID 11183646

IUPAC(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C[C@@H](C)O[C@@H]2C)C1=O
InChIInChI=1S/C12H14O4/c1-6-4-8-11(7(2)16-6)9(13)5-10(15-3)12(8)14/h5-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyZBOVTWYKPGOABE-RNFRBKRXSA-N
MW222.24 g/mol
LogP1.16
Rot. Bonds1

About (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione

(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (PubChem CID 11183646) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.

Molecular Properties

Compound Name(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
PubChem CID11183646
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
SMILESCOC1=CC(=O)C2=C(C[C@@H](C)O[C@@H]2C)C1=O
InChIInChI=1S/C12H14O4/c1-6-4-8-11(7(2)16-6)9(13)5-10(15-3)12(8)14/h5-7H,4H2,1-3H3/t6-,7-/m1/s1
InChIKeyZBOVTWYKPGOABE-RNFRBKRXSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4R)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 11791238
(1R,3S)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 12027157
(1R,3R,4S)-4-hydroxy-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 12027165
(3R,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 21593044
(3S,4S)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 23244155
3-Ethyl-5-methoxy-1-methylisobenzofuran-4,7(1H,3H)-dione
CID 45093708
1-acetyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 56629959
(1R,3R)-1,3-dimethyl-1H-isochromene-4,5,8-trione
CID 10081699
(4Z)-4-ethylidene-6,7-dimethoxy-1H-isochromene-5,8-quinone
CID 10467268
[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate
CID 12027166
(3R,4R)-4-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromene-5,8-dione
CID 101712655

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The IUPAC name of (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione (CID 11183646) is (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione.
What is the SMILES notation for (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The canonical SMILES for (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is COC1=CC(=O)C2=C(C[C@@H](C)O[C@@H]2C)C1=O.
What is the InChIKey of (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
The InChIKey is ZBOVTWYKPGOABE-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H14O4/c1-6-4-8-11(7(2)16-6)9(13)5-10(15-3)12(8)14/h5-7H,4H2,1-3H3/t6-,7-/m1/s1.
What are the key properties of (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione?
(1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione has a molecular weight of 222.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene-5,8-dione is sourced from PubChem (CID 11183646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).