Cupresol
PubChem CID: 124198
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| Compound Synonyms | Cupresol, 5-Hydroxy-6-oxasugiol, 54868-50-7, (4aR,10bR)-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-propan-2-yl-2,3-dihydro-1H-benzo[c]chromen-6-one, 6H-Dibenzo(b,d)pyran-6-one, 1,2,3,4,4a,10b-hexahydro-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-(1-methylethyl)-, (4aR-cis)-, (4aR,10bR)-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-propan-2-yl-2,3-dihydro-1H-benzo(c)chromen-6-one, DTXSID30970202, 4a-Hydroxy-9-methoxy-4,4,10b-trimethyl-8-(propan-2-yl)-1,2,3,4,4a,10b-hexahydro-6H-dibenzo[b,d]pyran-6-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,10bR)-4a-hydroxy-9-methoxy-4,4,10b-trimethyl-8-propan-2-yl-2,3-dihydro-1H-benzo[c]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCRAIDDVIKPKMP-WOJBJXKFSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.97 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.66 |
| Compound Name | Cupresol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.952927999999999 |
| Inchi | InChI=1S/C20H28O4/c1-12(2)13-10-14-15(11-16(13)23-6)19(5)9-7-8-18(3,4)20(19,22)24-17(14)21/h10-12,22H,7-9H2,1-6H3/t19-,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)O[C@]3([C@@]2(CCCC3(C)C)C)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients