17,17-Dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,14(19),15,20-octaen-6-ol
PubChem CID: 101879416
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| Compound Synonyms | CHEMBL4076648 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,14(19),15,20-octaen-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKDQDJLCMZZFSP-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.832 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.662 |
| Compound Name | 17,17-Dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,14(19),15,20-octaen-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8716327999999995 |
| Inchi | InChI=1S/C20H16O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,21H,10H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OCC4=C3OC5=C4C=CC(=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients