(2R,3S)-5-[(4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol
PubChem CID: 163042911
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-5-[(4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H35ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTCKDHVITUSVDJ-ORZNMBHWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.263 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.102 |
| Compound Name | (2R,3S)-5-[(4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.227 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 358.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7514900000000013 |
| Inchi | InChI=1S/C20H35ClO3/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h15-17,22-24H,6-12H2,1-5H3/t15-,16+,17+,19+,20+/m1/s1 |
| Smiles | CC1=C([C@@]2(CC[C@@H](C([C@H]2CC1)(C)C)O)C)CC[C@@](C)([C@H](CCl)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients