(1S,3R,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol
PubChem CID: 6325467
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMTVXYYWICMXMY-NSFSPRKNSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.334 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.248 |
| Compound Name | (1S,3R,6R,8S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4691939999999994 |
| Inchi | InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8?,9-,10+,11-,12?,13?,15+/m1/s1 |
| Smiles | CC1C[C@H](C2[C@@H]1C[C@H]3C(C[C@@]2(OC3(C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients