6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-2-ol, 6a,12a-dihydro-3-methoxy-, (6ar-cis)-
PubChem CID: 22296124
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| Compound Synonyms | CHEMBL465799, GDUBLLYLIZLLNX-BTDLBPIBSA-N, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-2-ol, 6a,12a-dihydro-3-methoxy-, (6ar-cis)-, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-2-ol, 6a.alpha.,12a.alpha.-dihydro-3-methoxy-, (-)-, 3-Methoxy-6a,12a-dihydro-6H-[1,3]dioxolo[4',5':5,6][1]benzofuro[3,2-c]chromen-2-ol # |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | GDUBLLYLIZLLNX-BTDLBPIBSA-N |
| Fcsp3 | 0.2941176470588235 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-2-ol, 6a,12a-dihydro-3-methoxy-, (6ar-cis)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7341035565217395 |
| Inchi | InChI=1S/C17H14O6/c1-19-14-4-12-9(2-11(14)18)17-10(6-20-12)8-3-15-16(22-7-21-15)5-13(8)23-17/h2-5,10,17-18H,6-7H2,1H3/t10-,17-/m0/s1 |
| Smiles | COC1=C(C=C2[C@H]3[C@@H](COC2=C1)C4=CC5=C(C=C4O3)OCO5)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H14O6 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Airensis (Plant) Rel Props:Source_db:cmaup_ingredients