(1R,8S,10S)-1,3,8-trimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one
PubChem CID: 162864040
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-1,3,8-trimethyl-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 | 2.2 |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHNDNKXNYNJSEZ-VBNZEHGJSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.972 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.488 |
| Compound Name | (1R,8S,10S)-1,3,8-trimethyl-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0928592 |
| Inchi | InChI=1S/C16H18O4/c1-9-8-18-11-7-15(2)12(19-15)5-4-10-6-16(3,13(9)11)20-14(10)17/h6,8,12H,4-5,7H2,1-3H3/t12-,15-,16+/m0/s1 |
| Smiles | CC1=COC2=C1[C@]3(C=C(CC[C@H]4[C@](C2)(O4)C)C(=O)O3)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