(1S,2R,5E,9R,10R,11S,18R,21S)-5,15,17,17-tetramethylspiro[12,16-dioxapentacyclo[12.6.1.01,11.02,10.018,21]henicosa-5,14-diene-9,2'-oxirane]-13-one
PubChem CID: 162908863
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5E,9R,10R,11S,18R,21S)-5,15,17,17-tetramethylspiro[12,16-dioxapentacyclo[12.6.1.01,11.02,10.018,21]henicosa-5,14-diene-9,2'-oxirane]-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXAKHVQYDKQNTK-WZXHDPICSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.176 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.128 |
| Compound Name | (1S,2R,5E,9R,10R,11S,18R,21S)-5,15,17,17-tetramethylspiro[12,16-dioxapentacyclo[12.6.1.01,11.02,10.018,21]henicosa-5,14-diene-9,2'-oxirane]-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.504599200000001 |
| Inchi | InChI=1S/C24H32O4/c1-13-6-5-10-23(12-26-23)19-16(8-7-13)24-11-9-15-18(24)17(21(25)27-20(19)24)14(2)28-22(15,3)4/h6,15-16,18-20H,5,7-12H2,1-4H3/b13-6+/t15-,16-,18-,19-,20+,23+,24+/m1/s1 |
| Smiles | C/C/1=C\CC[C@]2(CO2)[C@@H]3[C@@H](CC1)[C@]45[C@H]3OC(=O)C6=C(OC([C@@H]([C@H]64)CC5)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Glehnii (Plant) Rel Props:Source_db:cmaup_ingredients