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CAS 55974-25-9

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Also known as: 55974-25-9, 7-methoxy-4,4-dimethylisochroman-1,3-dione, 7-methoxy-4,4-dimethylisochromene-1,3-dione, 7-methoxy-4,4-dimethyl-1,3-isochromandione, Ec 611-342-0, Schembl11737609

Molecular Formula

C₁₂H₁₂O₄

Molecular Weight

220.22 g/mol

InChI Key

XAFPBWJMFWANOI-UHFFFAOYSA-N

CAS 55974-25-9

1 2D Structure

CAS 55974-25-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-methoxy-4,4-dimethylisochromene-1,3-dione

2.1.2 InChI

InChI=1S/C12H12O4/c1-12(2)9-5-4-7(15-3)6-8(9)10(13)16-11(12)14/h4-6H,1-3H3

2.1.3 InChI Key

XAFPBWJMFWANOI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1(C2=C(C=C(C=C2)OC)C(=O)OC1=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 55974-25-9

2. 7-methoxy-4,4-dimethylisochroman-1,3-dione

3. 7-methoxy-4,4-dimethylisochromene-1,3-dione

4. 7-methoxy-4,4-dimethyl-1,3-isochromandione

5. Ec 611-342-0

6. Schembl11737609

7. Schembl11747865

8. Dtxsid70467621

9. Akos015889308

10. Zinc100036878

11. Ac-23362

12. Ft-0640353

13. Ft-0652508

14. 7-methoxy-4,4-dimethyl-isochromene-1,3-dione

15. A830873

16. 7-methoxy-4,4-dimethyl-3,4-dihydro-1h-2-benzopyran-1,3-dione

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₂O₄
Molecular Weight	220.22 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	220.07355886 g/mol
Monoisotopic Mass	220.07355886 g/mol
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	321
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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