Spiro[cyclopentane-1,8a(2)-[6]oxabicyclo[3.2.1]octan]-3a(2)-one, 5a(2)-methyl-3-(1-methylethenyl)-, (1R,1a(2)S,3R,5a(2)R)-rel-(-)-
PubChem CID: 14258974
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| Compound Synonyms | 4,10-Epoxy-11-spirovetiven-2-one, DTXSID901106494, Spiro[cyclopentane-1,8a(2)-[6]oxabicyclo[3.2.1]octan]-3a(2)-one, 5a(2)-methyl-3-(1-methylethenyl)-, (1R,1a(2)S,3R,5a(2)R)-rel-(-)- |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Constituent of potatoes infected with Phytophthora infestans. Cyclodehydroisolubimin is found in alcoholic beverages and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-3'-prop-1-en-2-ylspiro[6-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-3-one |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHIWYGHFGRMQMO-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4,10-Epoxy-11-spirovetiven-2-one, Sulfonium, dodecyldimethyl- iodide, 12b-Acetoxy-3,7,11,15-tetraoxo-25,26,27-trisnorlanost-8-en-24-Oic acid, 12b-Acetoxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-Oic acid, 9ci, Lucidenic acid D, 4-[16-(Acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoate, Lucidenate D2 |
| Substituent Name | Bicyclic monoterpenoid, Oxepane, Cyclohexanone, Oxolane, Cyclic ketone, Ketone, Oxacycle, Organoheterocyclic compound, Ether, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteropolycyclic compound |
| Compound Name | Spiro[cyclopentane-1,8a(2)-[6]oxabicyclo[3.2.1]octan]-3a(2)-one, 5a(2)-methyl-3-(1-methylethenyl)-, (1R,1a(2)S,3R,5a(2)R)-rel-(-)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.7893017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3 |
| Smiles | CC(=C)C1CCC2(C1)C3CC(=O)CC2(OC3)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all