Rautandiol B
PubChem CID: 11551842
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| Compound Synonyms | rautandiol B, (1R,13R)-6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaen-17-ol, (1R,13R)-6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo(11.7.0.02,10.04,8.014,19)icosa-2(10),3,8,14(19),15,17-hexaen-17-ol, CHEMBL479479 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13R)-6-(2-hydroxypropan-2-yl)-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WZYPWKAIYULRHF-CJESRSHOSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.01 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.964 |
| Compound Name | Rautandiol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003525 |
| Inchi | InChI=1S/C20H20O5/c1-20(2,22)18-6-10-5-13-16(8-15(10)24-18)23-9-14-12-4-3-11(21)7-17(12)25-19(13)14/h3-5,7-8,14,18-19,21-22H,6,9H2,1-2H3/t14-,18?,19-/m0/s1 |
| Smiles | CC(C)(C1CC2=CC3=C(C=C2O1)OC[C@@H]4[C@H]3OC5=C4C=CC(=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients