(4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal
PubChem CID: 53359310
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIYQGIHXABMIHF-WSTLGDPDSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.865 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.463 |
| Compound Name | (4R)-4-[(1S,3aR,8aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,8a-hexahydro-1H-azulen-5-yl]pentanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.486345 |
| Inchi | InChI=1S/C20H32O/c1-14(2)17-10-11-20(5)13-18(15(3)7-6-12-21)16(4)8-9-19(17)20/h12,15,17,19H,1,6-11,13H2,2-5H3/t15-,17-,19+,20-/m1/s1 |
| Smiles | CC1=C(C[C@]2(CC[C@@H]([C@@H]2CC1)C(=C)C)C)[C@H](C)CCC=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 Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients