Arundinol B
PubChem CID: 71524402
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| Compound Synonyms | Arundinol B, (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one, (4aR,7S)-7-((2R)-1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one, CHEBI:223838 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,7S)-7-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUFPPXLSFYVMFY-GLQYFDAESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.361 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.31 |
| Compound Name | Arundinol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1672955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-10-12-8-11(15(3,18)9-16)4-6-14(12,2)7-5-13(10)17/h5,7,11,16,18H,4,6,8-9H2,1-3H3/t11-,14+,15-/m0/s1 |
| Smiles | CC1=C2C[C@H](CC[C@@]2(C=CC1=O)C)[C@](C)(CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients