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Chemistry

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Also known as: 10121-28-5, D9l24vh6yt, Isoacorone, (1s,4r,5s,8r)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione, Acoron, (1s,4r,5s,8r)-1,8-dimethyl-4-propan-2-ylspiro(4.5)decane-3,9-dione

Molecular Formula

C₁₅H₂₄O₂

Molecular Weight

236.35 g/mol

InChI Key

AGUISGUERLMHFF-PKIAMQTDSA-N

FDA UNII

D9L24VH6YT

(1R,4S,5S,8R)-1-isopropyl-4,8-dimethylspiro[4.5]decane-2,7-dione is a natural product found in Acorus calamus with data available.

1 2D Structure

Acorone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione

2.1.2 InChI

InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m1/s1

2.1.3 InChI Key

AGUISGUERLMHFF-PKIAMQTDSA-N

2.1.4 Canonical SMILES

CC1CCC2(CC1=O)C(CC(=O)C2C(C)C)C

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@]2(CC1=O)[C@H](CC(=O)[C@@H]2C(C)C)C

2.2 Other Identifiers

2.2.1 UNII

D9L24VH6YT

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 10121-28-5

2. D9l24vh6yt

3. Isoacorone

4. (1s,4r,5s,8r)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione

5. Acoron

6. (1s,4r,5s,8r)-1,8-dimethyl-4-propan-2-ylspiro(4.5)decane-3,9-dione

7. Unii-d9l24vh6yt

8. 4,8-dimethyl-1-(1-methylethyl)spiro(4.5)decane-2,7-dione (1r-(1alpha,4beta,5alpha,8r*))-

9. Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1r-(1alpha,4beta,5alpha,8r*))-

10. Q67879591

11. (1r,4s,5s,8r)-4,8-dimethyl-1-(1-methylethyl)spiro(4.5)decane-2,7-dione

12. Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1r,4s,5s,8r)-

13. Spiro(4.5)decane-2,7-dione, 4,8-dimethyl-1-(1-methylethyl)-, (1r-(1.alpha.,4.beta.,5.beta.(r*)))-

2.4 Create Date

2006-01-18

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄O₂
Molecular Weight	236.35 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	236.177630004 g/mol
Monoisotopic Mass	236.177630004 g/mol
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	345
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1