2H-10,1a-(Epoxymethano)oxireno(4,5)cyclodeca(1,2-b)furan-12-one, 3,6,10,10a-tetrahydro-5,9-methyl-, (1aS-(1aR*,4E,10R*,10aR*))-
PubChem CID: 6450227
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| Compound Synonyms | Linderane, 13476-25-0, Linderane?, 2H-10,1a-(Epoxymethano)oxireno(4,5)cyclodeca(1,2-b)furan-12-one, 3,6,10,10a-tetrahydro-5,9-methyl-, (1aS-(1aR*,4E,10R*,10aR*))-, (10S,10aS,E)-5,9-dimethyl-3,6,10,10a-tetrahydro-2H-10,1a-(epoxymethano)oxireno[2',3':4,5]cyclodeca[1,2-b]furan-12-one, (4E,12S,13S)-5,10-Dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one |
|---|---|
| Topological Polar Surface Area | 52.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4E,12S,13S)-5,10-dimethyl-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-4,7(11),9-trien-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBMSVODXFLAQNJ-IUKAEILTSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.448 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.002 |
| Compound Name | 2H-10,1a-(Epoxymethano)oxireno(4,5)cyclodeca(1,2-b)furan-12-one, 3,6,10,10a-tetrahydro-5,9-methyl-, (1aS-(1aR*,4E,10R*,10aR*))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.820328642105263 |
| Inchi | InChI=1S/C15H16O4/c1-8-4-3-5-15-13(19-15)12(18-14(15)16)11-9(2)7-17-10(11)6-8/h4,7,12-13H,3,5-6H2,1-2H3/b8-4+/t12-,13-,15?/m0/s1 |
| Smiles | C/C/1=C\CCC23[C@@H](O2)[C@H](C4=C(C1)OC=C4C)OC3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients