2-[(1aS,2S,2'S,2aR,6aR,7R,7aS)-2-hydroxy-2',3,3,6a,7a-pentamethyl-6-oxospiro[2,2a,4,5-tetrahydro-1aH-naphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate
PubChem CID: 10961055
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1aS,2S,2'S,2aR,6aR,7R,7aS)-2-hydroxy-2',3,3,6a,7a-pentamethyl-6-oxospiro[2,2a,4,5-tetrahydro-1aH-naphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C25H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XNBKYMZRNPITHX-RNOXGXGDSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.903 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.207 |
| Compound Name | 2-[(1aS,2S,2'S,2aR,6aR,7R,7aS)-2-hydroxy-2',3,3,6a,7a-pentamethyl-6-oxospiro[2,2a,4,5-tetrahydro-1aH-naphtho[2,3-b]oxirene-7,5'-oxolane]-2'-yl]ethyl 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.188852600000001 |
| Inchi | InChI=1S/C25H38O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,18-20,28H,8-13H2,1-7H3/t18-,19+,20-,22-,23+,24-,25+/m0/s1 |
| Smiles | CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@]3([C@H]([C@@H]([C@H]4[C@@]2(O4)C)O)C(CCC3=O)(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients