(4aR,6S,10aS,11R,11aS,11bR)-6,11-dihydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 127034338
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| Compound Synonyms | CHEMBL3780490 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,6S,10aS,11R,11aS,11bR)-6,11-dihydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZXBNQZAIFWJKF-MWHICJNPSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.543 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.119 |
| Compound Name | (4aR,6S,10aS,11R,11aS,11bR)-6,11-dihydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.476128 |
| Inchi | InChI=1S/C20H28O4/c1-10-11-8-12-13(21)9-14-19(2,3)6-5-7-20(14,4)15(12)16(22)17(11)24-18(10)23/h8,13-17,21-22H,5-7,9H2,1-4H3/t13-,14+,15-,16+,17-,20+/m0/s1 |
| Smiles | CC1=C2C=C3[C@H](C[C@H]4[C@]([C@@H]3[C@H]([C@H]2OC1=O)O)(CCCC4(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients