(1R,4R,8S,9R,10E,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one
PubChem CID: 162924947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,8S,9R,10E,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMGLSHJNTMTELI-MUCFCNGQSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.827 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.947 |
| Compound Name | (1R,4R,8S,9R,10E,14R)-8,9-dihydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-10-en-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1326256000000003 |
| Inchi | InChI=1S/C20H34O4/c1-13(2)15-8-9-20(5)18(24-20)7-6-14(3)10-16(21)12-19(4,23)17(22)11-15/h11,13-14,17-18,22-23H,6-10,12H2,1-5H3/b15-11+/t14-,17-,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@](O2)(CC/C(=C\[C@H]([C@@](CC(=O)C1)(C)O)O)/C(C)C)C |
| Nring | 2.0 |
| 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