(1R,2S,6R,7S,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[5.3.1.02,6]undec-3-ene
PubChem CID: 21726361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,6R,7S,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[5.3.1.02,6]undec-3-ene |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H32O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVISKBJODPRNQM-BGTOTAHLSA-N |
| Fcsp3 | 0.8 |
| Logs | -6.254 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.55 |
| Compound Name | (1R,2S,6R,7S,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[5.3.1.02,6]undec-3-ene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 288.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.722445 |
| Inchi | InChI=1S/C20H32O/c1-13(2)7-6-8-14(3)16-11-12-20(5)17-10-9-15(4)18(17)19(16)21-20/h7,9,14,16-19H,6,8,10-12H2,1-5H3/t14-,16+,17-,18-,19-,20+/m1/s1 |
| Smiles | CC1=CC[C@@H]2[C@@H]1[C@H]3[C@@H](CC[C@@]2(O3)C)[C@H](C)CCC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients