(3R,3aR,6aR,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 101369115
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,3aR,6aR,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJGYLZDPFMQEAP-BOWTYGHESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.476 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.894 |
| Compound Name | (3R,3aR,6aR,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7765839999999995 |
| Inchi | InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h9-10,12-13,16-17,19H,1,3-6H2,2H3/t9-,10+,12-,13-,15-/m0/s1 |
| Smiles | CC1=C(C[C@@H]2[C@H]1[C@@H]3[C@@H](CCC2=C)[C@](C(=O)O3)(CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carlina Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients