(1R,8S,10S)-3-(hydroxymethyl)-1,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
PubChem CID: 162867274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-3-(hydroxymethyl)-1,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSNWRSNYVWUHBG-VBNZEHGJSA-N |
| Fcsp3 | 0.5625 |
| Logs | -2.943 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.442 |
| Compound Name | (1R,8S,10S)-3-(hydroxymethyl)-1,8-dimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.329743476190476 |
| Inchi | InChI=1S/C16H18O5/c1-15-6-11-13(10(7-17)8-19-11)16(2)5-9(14(18)21-16)3-4-12(15)20-15/h5,8,12,17H,3-4,6-7H2,1-2H3/t12-,15-,16+/m0/s1 |
| Smiles | C[C@]12CC3=C(C(=CO3)CO)[C@]4(C=C(CC[C@@H]1O2)C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Occidentale (Plant) Rel Props:Source_db:cmaup_ingredients