(1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol
PubChem CID: 11299797
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| Compound Synonyms | DTXSID801116430, (1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,5R,8aR)-5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FLJVCTAWIDPKTG-PWNZVWSESA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.746 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.403 |
| Compound Name | (1R,4aR,6S,8aS)-1,4,4a,5,6,7,8,8a-Octahydro-6-hydroxy-5,5,8a-trimethyl-1,2-naphthalenedimethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.990694 |
| Inchi | InChI=1S/C15H26O3/c1-14(2)12-5-4-10(8-16)11(9-17)15(12,3)7-6-13(14)18/h4,11-13,16-18H,5-9H2,1-3H3/t11-,12-,13-,15+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC=C([C@@H]2CO)CO)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients