(3S,3aR,4S,6aR,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID: 101369114
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aR,4S,6aR,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C15H19ClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTDXNVRQLVXJTB-ALLIFDDBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.352 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.948 |
| Compound Name | (3S,3aR,4S,6aR,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-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 | 314.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.76 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8326429999999998 |
| Inchi | InChI=1S/C15H19ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h8,10-13,17-18,20H,1,3-5H2,2H3/t8-,10-,11-,12+,13+,15-/m0/s1 |
| Smiles | CC1=C(C[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](CC2=C)O)[C@](C(=O)O3)(CCl)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