(5R,5Ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID: 10452586
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| Compound Synonyms | 1212463-68-7, (5R,5Ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, (5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one, CHEMBL141117, SCHEMBL21300676, DTXSID401105534, MFCD13372540, STK801621, AKOS016383822, 1820598-82-0, LS-09875, (10R,11R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0(3),?.0(1)(1),(1)?]hexadeca-1(9),2,7-trien-12-one, Furo[3a(2),4a(2):6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R,5aR)- |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFDMNXDDRXVJTM-PUIOOCGESA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.435 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.937 |
| Compound Name | (5R,5Ar)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1000236571428585 |
| Inchi | InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(CC4=CC5=C(C=C24)OCO5)COC3=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dysosma Versipellis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all