(1S,4aR,5S,8S,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol
PubChem CID: 11085852
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,5S,8S,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFSPTLKYFUJAOU-YTFOTSKYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.906 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.392 |
| Compound Name | (1S,4aR,5S,8S,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7450002000000007 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC[C@]([C@@H]2[C@H](C1)O)(C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients