(3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one
PubChem CID: 6450044
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| Compound Synonyms | (3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one, 115753-79-2, 4FX4852TYQ, UNII-4FX4852TYQ, DTXSID701028278, F92893, (1R-(1alpha(E),2alpha,4abeta,8aalpha))-Dihydro-3-(2-(octahydro-5,5,8a-trimethylspiro(naphthalene-2(1H),2'-oxiran)-1-yl)ethylidene)-2(3H)-furanone, 2(3H)-Furanone, dihydro-3-(2-(octahydro-5,5,8a-trimethylspiro(naphthalene-2(1H),2'-oxiran)-1-yl)ethylidene)-, (1R-(1alpha(E),2alpha,4abeta,8aalpha))-, Dihydro-3-(2-(octahydro-5,5,8a-trimethylspiro(naphthalene-2(1H),2'-oxiran)-1-yl)ethylidene)-2(3H)-furanone (1R-(1alpha(E),2alpha,4abeta,8aalpha))- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MBPTXJNHCBXMBP-BQORUNDISA-N |
| Fcsp3 | 0.85 |
| Logs | -5.06 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.708 |
| Compound Name | (3E)-3-[2-[(1R,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]oxolan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| 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 | -4.599333400000001 |
| Inchi | InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5+/t15-,16+,19-,20?/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3([C@@H]2C/C=C/4\CCOC4=O)CO3)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients