(Z)-5-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,3'S,5S,6S,7R)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylpent-3-en-1-one
PubChem CID: 13831009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (Z)-5-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,3'S,5S,6S,7R)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylpent-3-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJGFIKMBDBNOJM-OLVIGLJYSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -4.666 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.01 |
| Compound Name | (Z)-5-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,3'S,5S,6S,7R)-3'-hydroxy-1,2',2',5-tetramethylspiro[bicyclo[3.2.0]heptane-7,5'-oxolane]-6-yl]-3-methylpent-3-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.691908054545457 |
| Inchi | InChI=1S/C28H40O5/c1-17(9-10-19-15-20(32-7)14-18(2)23(19)31)13-21(29)24-26(5)11-8-12-27(26,6)28(24)16-22(30)25(3,4)33-28/h9,14-15,22,24,30-31H,8,10-13,16H2,1-7H3/b17-9-/t22-,24-,26-,27-,28+/m0/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(/C)\CC(=O)[C@H]2[C@@]3(CCC[C@@]3([C@@]24C[C@@H](C(O4)(C)C)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients