(3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
PubChem CID: 162897486
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WSCIOJNUJRINER-LASHMREHSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.489 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.164 |
| Compound Name | (3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0341388 |
| Inchi | InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17-,18-,19-,20-/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@@](C)(CCC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients