6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel-
PubChem CID: 364159
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| Compound Synonyms | 7678-43-5, NSC 629831, NSC629831, 6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel-, 6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-, 6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-, 6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel-, CHEMBL2007304, DTXSID90227587, (6aS,11aS)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene, AKOS016023689, NSC-629831, NCI60_009708, (6aS,11aS)-3,9-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,11aS)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPGIGLKLCFOWDN-RHSMWYFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.147 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.468 |
| Compound Name | 6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8402853428571433 |
| Inchi | InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m1/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiogyria Euphlebia (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all