Arundinol C
PubChem CID: 71524403
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| Compound Synonyms | Arundinol C, [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate, ((2R)-2-((2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl)-2-hydroxypropyl) acetate, CHEBI:226605 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R)-2-[(2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]-2-hydroxypropyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RSMPVABNCXYPQH-STECZYCISA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.695 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.078 |
| Compound Name | Arundinol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.903618 |
| Inchi | InChI=1S/C17H26O5/c1-10-13-7-12(17(4,21)9-22-11(2)18)5-6-16(13,3)15(20)8-14(10)19/h12,15,20-21H,5-9H2,1-4H3/t12-,15-,16-,17-/m0/s1 |
| Smiles | CC1=C2C[C@H](CC[C@@]2([C@H](CC1=O)O)C)[C@](C)(COC(=O)C)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