2-[(E)-4-[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]-3-methylbut-2-enyl]-6-methylbenzene-1,4-diol
PubChem CID: 21681090
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(E)-4-[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]-3-methylbut-2-enyl]-6-methylbenzene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAGGUTLYHIBWFX-YVIGTYCOSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.144 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.425 |
| Compound Name | 2-[(E)-4-[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]-3-methylbut-2-enyl]-6-methylbenzene-1,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.314445200000001 |
| Inchi | InChI=1S/C27H38O5/c1-17(8-9-19-14-20(28)13-18(2)23(19)30)12-21-15-25(5)10-7-11-26(25,6)27(31-21)16-22(29)24(3,4)32-27/h8,13-15,22,28-30H,7,9-12,16H2,1-6H3/b17-8+/t22-,25+,26+,27+/m0/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/CC2=C[C@]3(CCC[C@]3([C@@]4(O2)C[C@@H](C(O4)(C)C)O)C)C)O |
| 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