[(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID: 163044756
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJJWPGMBKPQMMD-ZQWFNILGSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.936 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.359 |
| Compound Name | [(3aS,4R,5Z,9E,11aS)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.4689164000000003 |
| Inchi | InChI=1S/C20H26O6/c1-12-5-4-6-15(11-25-19(23)13(2)7-8-21)10-16(22)18-14(3)20(24)26-17(18)9-12/h5,7,10,16-18,21-22H,3-4,6,8-9,11H2,1-2H3/b12-5+,13-7+,15-10-/t16-,17+,18+/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/COC(=O)/C(=C/CO)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients