(6S)-6-[[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol
PubChem CID: 163031482
Connections displayed (default: 10).
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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 | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6S)-6-[[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-1,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRXDCLBAAKMWPD-LKGSEZROSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.853 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.483 |
| Compound Name | (6S)-6-[[(1R,3'S,4aR,7aR)-3'-hydroxy-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3-yl]methyl]-2-methyl-5,6,7,8-tetrahydronaphthalene-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.169245200000001 |
| Inchi | InChI=1S/C27H38O5/c1-16-11-21(28)20-13-17(7-8-19(20)23(16)30)12-18-14-25(4)9-6-10-26(25,5)27(31-18)15-22(29)24(2,3)32-27/h11,14,17,22,28-30H,6-10,12-13,15H2,1-5H3/t17-,22+,25-,26-,27-/m1/s1 |
| Smiles | CC1=CC(=C2C[C@H](CCC2=C1O)CC3=C[C@]4(CCC[C@]4([C@@]5(O3)C[C@@H](C(O5)(C)C)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients