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Also known as: 1619-16-5, (e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic acid, 043w90dl5f, Hydroxyvalerenic acid (constituent of valerian) [dsc], Unii-043w90dl5f, Hydroxyvalerensaure

Molecular Formula

C₁₅H₂₂O₃

Molecular Weight

250.33 g/mol

InChI Key

XJNQXTISSHEQKD-UNXUOHHUSA-N

FDA UNII

043W90DL5F

(2E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is a natural product found in Valeriana officinalis with data available.

1 2D Structure

Hydroxyvalerenic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

2.1.2 InChI

InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1

2.1.3 InChI Key

XJNQXTISSHEQKD-UNXUOHHUSA-N

2.1.4 Canonical SMILES

CC1CCC(C2=C(CC(C12)O)C)C=C(C)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O

2.2 Other Identifiers

2.2.1 UNII

043W90DL5F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1619-16-5

2. (e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic Acid

3. 043w90dl5f

4. Hydroxyvalerenic Acid (constituent Of Valerian) [dsc]

5. Unii-043w90dl5f

6. Hydroxyvalerensaure

7. Hydroxyvalerens?ure

8. Dsstox_cid_13564

9. Dsstox_rid_79085

10. Dsstox_gsid_33564

11. Schembl4543164

12. Chembl1565922

13. Dtxsid8033564

14. Hy-n7262

15. Tox21_200020

16. Mfcd00189426

17. Zinc17263716

18. Ncgc00091907-01

19. Ncgc00091907-02

20. Ncgc00091907-03

21. Ncgc00257574-01

22. (2e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

23. Cas-1619-16-5

24. Cs-0110986

25. 2-propenoic Acid, 3-[(1r,4s,7r,7ar)-2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1h-inden-4-yl]-2-methyl-, (2e)-

26. Ncgc00091907-03_c15h22o3_(2e)-3-[(1r,4s,7r,7ar)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

2.4 Create Date

2006-05-04

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂O₃
Molecular Weight	250.33 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	250.15689456 g/mol
Monoisotopic Mass	250.15689456 g/mol
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	420
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1