(1R,4S,4aR)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol
PubChem CID: 5318522
Connections displayed (default: 10).
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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 | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,4aR)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AHNGXHRYFGQWSL-LJKOUDNXSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.374 |
| Compound Name | (1R,4S,4aR)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7954002 |
| Inchi | InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@](C2[C@]1(CC(=C)CC2)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Taiwaniana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syringa Pinnafolia (Plant) Rel Props:Source_db:cmaup_ingredients