(2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one
PubChem CID: 162988254
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | REFJEYFBFSQPJB-JXNWWVAQSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.475 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.071 |
| Compound Name | (2S,3E,8R,11R)-8-hydroxy-11-methyl-7-methylidene-4-propan-2-yl-2-prop-1-en-2-ylcyclododec-3-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.304738800000001 |
| Inchi | InChI=1S/C20H32O2/c1-13(2)17-9-8-16(6)19(21)10-7-15(5)11-20(22)18(12-17)14(3)4/h12-13,15,18-19,21H,3,6-11H2,1-2,4-5H3/b17-12+/t15-,18+,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C(=C)CC/C(=C\[C@H](C(=O)C1)C(=C)C)/C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients