3',4',4A',9A'-Tetrahydro-6,7'-Dimethylspiro(Benzofuran-3(2H),2'-Pyrano(2,3-B)Benzofuran)-2,4A'-Diol
PubChem CID: 44559245
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| Compound Synonyms | CHEBI:67434, 3',4',4a',9a'-tetrahydro-6,7'-dimethylspiro[benzofuran-3(2H),2'-pyrano[2,3-b]benzofuran]-2,4a'-diol, (2S,3S,4'aR,9'aS)-6,7'-dimethylspiro(2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano(2,3-b)(1)benzofuran)-2,4'a-diol, (2S,3S,4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol, 3',4',4A',9A'-Tetrahydro-6,7'-Dimethylspiro(Benzofuran-3(2H),2'-Pyrano(2,3-B)Benzofuran)-2,4A'-Diol, CHEMBL486806, Q27135898 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMKQULZUUJUBPP-HAGHYFMRSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.984 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.192 |
| Compound Name | 3',4',4A',9A'-Tetrahydro-6,7'-Dimethylspiro(Benzofuran-3(2H),2'-Pyrano(2,3-B)Benzofuran)-2,4A'-Diol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8490250000000006 |
| Inchi | InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17-,18-,19+,20-/m0/s1 |
| Smiles | CC1=CC2=C(C=C1)[C@@]3(CC[C@@]4([C@H](O3)OC5=C4C=CC(=C5)C)O)[C@H](O2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all