(1aR,3S,5R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-3,5-diol
PubChem CID: 102463571
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 | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1aR,3S,5R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJIVEFDADFTLMI-ULWTYWRYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.661 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.961 |
| Compound Name | (1aR,3S,5R,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-3,5-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6032010000000003 |
| Inchi | InChI=1S/C15H24O2/c1-8-5-9(16)6-10-12(17)7-11-13(14(11,2)3)15(8,10)4/h6,8-9,11-13,16-17H,5,7H2,1-4H3/t8-,9-,11-,12+,13+,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@H](C3(C)C)C[C@@H]2O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients