(2R,3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-methylidene-4,4a,7,8-tetrahydro-3H-naphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol
PubChem CID: 162825380
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-methylidene-4,4a,7,8-tetrahydro-3H-naphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H35ClO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNPJSHXMYAHCJO-ZFMNYDKASA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.542 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.609 |
| Compound Name | (2R,3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-methylidene-4,4a,7,8-tetrahydro-3H-naphthalen-1-yl]-1-chloro-3-methylpentane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.233 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 355.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.432364400000001 |
| Inchi | InChI=1S/C21H35ClO2/c1-14-7-8-17-19(3,4)15(2)9-11-20(17,5)16(14)10-12-21(6,24)18(23)13-22/h17-18,23-24H,2,7-13H2,1,3-6H3/t17-,18+,20+,21+/m1/s1 |
| Smiles | CC1=C([C@@]2(CCC(=C)C([C@H]2CC1)(C)C)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