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ACTIVE PHARMA INGREDIENTS

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Also known as: 56495-82-0, Irisquinone a, 2-[(z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione, Gw0p1vs52w, 2-[10(z)-heptadecenyl]-6-methoxy-1,4-benzoquinone, Pallasone

Molecular Formula

C₂₄H₃₈O₃

Molecular Weight

374.6 g/mol

InChI Key

YYCCUFKHCNSRIA-HJWRWDBZSA-N

FDA UNII

GW0P1VS52W

irisquinone is a natural product found in Iris pallasii, Iris sanguinea, and other organisms with data available.

1 2D Structure

Irisquinone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-

2.1.3 InChI Key

YYCCUFKHCNSRIA-HJWRWDBZSA-N

2.1.4 Canonical SMILES

CCCCCCC=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC

2.1.5 Isomeric SMILES

CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC

2.2 Other Identifiers

2.2.1 UNII

GW0P1VS52W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 6-methoxy-2-(10-heptadecenyl)-1,4-benzoquinone

2.3.2 Depositor-Supplied Synonyms

1. 56495-82-0

2. Irisquinone A

3. 2-[(z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

4. Gw0p1vs52w

5. 2-[10(z)-heptadecenyl]-6-methoxy-1,4-benzoquinone

6. Pallasone

7. Unii-gw0p1vs52w

8. Brn 2005301

9. Nsc614642

10. Iq-7611

11. 6-methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone

12. Irisquinone [who-dd]

13. Chembl461167

14. Schembl13246144

15. Dtxsid401318175

16. Zinc8214419

17. 2,5-cyclohexadiene-1,4-dione, 2-(10-heptadecenyl)-6-methoxy-, (z)-

18. Nsc-614642

19. 2,4-dione, 2-(10-heptadecenyl)-6-methoxy-, Z-

20. Q27279311

21. 2,5-cyclohexadiene-1,4-dione, 2-(10z)-10-heptadecen-1-yl-6-methoxy-

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₈O₃
Molecular Weight	374.6 g/mol
XLogP3	8.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	16
Exact Mass	374.28209507 g/mol
Monoisotopic Mass	374.28209507 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	526
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1