(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial

PubChem CID: 5316650

Connections displayed (default: 10).

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Compound Synonyms	SCHEMBL14022688
Topological Polar Surface Area	46.7
Hydrogen Bond Donor Count	0.0
Heavy Atom Count	23.0
Isotope Atom Count	0.0
Molecular Complexity	521.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	3.0
Iupac Name	(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
Nih Violation	True
Prediction Hob	1.0
Xlogp	3.6
Is Pains	False
Molecular Formula	C20H30O3
Prediction Swissadme	1.0
Inchi Key	ZAWCPGMKVKTLKI-VDMVXBFBSA-N
Fcsp3	0.8
Rotatable Bond Count	5.0
Compound Name	(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
Prediction Hob Swissadme	1.0
Exact Mass	318.219
Formal Charge	0.0
Brenk Violation	True
Monoisotopic Mass	318.219
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	318.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	1.0
Esol	-3.7587334000000006
Inchi	InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)16(18)7-11-20(14-23-20)17(19)6-5-15(13-22)8-12-21/h5,12-13,16-17H,4,6-11,14H2,1-3H3/b15-5+/t16?,17-,19+,20-/m1/s1
Smiles	C[C@]12CCCC(C1CC[C@]3([C@@H]2C/C=C(\CC=O)/C=O)CO3)(C)C
Defined Bond Stereocenter Count	1.0

1. Outgoing r'ship FOUND_IN to/from Alpinia Allhugas (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Alpinia Blepharocalyx (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Alpinia Bracteata (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Alpinia Calcarata (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Alpinia Chinensis (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Alpinia Flabellata (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Alpinia Formosana (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all; Reference:
9. Outgoing r'ship FOUND_IN to/from Alpinia Hainanensis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Alpinia Japonica (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Alpinia Malaccensis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Alpinia Nigra (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Alpinia Nutans (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Alpinia Officinarum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Alpinia Oxyphylla (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Alpinia Pinnanensis (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Alpinia Zerumbet (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Amomum Zingiber (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cnidium Officinale (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cynoglossum Officinale (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Euphrasia Officinale (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Guaiacum Officinale (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Hyssopus Officinale (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Jasminum Officinale (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Kaempferia Galanga (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Levisticum Officinale (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Lithospermum Officinale (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Nasturtium Officinale (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Peucedanum Officinale (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Renealmia Alpinia (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Schoenocaulon Officinale (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Sisymbrium Officinale (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Symphytum Officinale (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Zingiber Aromaticum (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Zingiber Capitatum (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Zingiber Cassumunar (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Zingiber Cernuum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Zingiber Chrysanthum (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
43. Outgoing r'ship FOUND_IN to/from Zingiber Purpureum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Zingiber Roseum (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Zingiber Rubens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Zingiber Spectabile (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Zingiber Zerumbet (Plant) Rel Props:Reference:

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(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial

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Phytochemical Properties

Associated Connections 47

Plant Connections 47