[(1S,4R,4aS,7S,8R,8aR)-8-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-7,8-dimethyl-5-oxospiro[2,3,6,8a-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID: 24039337
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| Compound Synonyms | MEGxp0_000318 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,4R,4aS,7S,8R,8aR)-8-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-7,8-dimethyl-5-oxospiro[2,3,6,8a-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCWNGSXRFMOZDK-KYFWMESESA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.505 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.859 |
| Compound Name | [(1S,4R,4aS,7S,8R,8aR)-8-[2-(furan-3-yl)ethyl]-1,7-dihydroxy-7,8-dimethyl-5-oxospiro[2,3,6,8a-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.507531206896553 |
| Inchi | InChI=1S/C22H30O7/c1-14(23)28-13-22-17(25)10-20(3,26)19(2,7-4-15-6-9-27-11-15)18(22)16(24)5-8-21(22)12-29-21/h6,9,11,16,18,24,26H,4-5,7-8,10,12-13H2,1-3H3/t16-,18+,19+,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](CC[C@]13CO3)O)[C@@]([C@@](CC2=O)(C)O)(C)CCC4=COC=C4 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Fruticans (Plant) Rel Props:Source_db:cmaup_ingredients