(6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol
PubChem CID: 162843416
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| Compound Synonyms | DTXSID901126977, (6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol, 83159-18-6 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPUNZSMLSXSMJN-MSOLQXFVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.357 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.931 |
| Compound Name | (6aR,12aR)-2,3-Dimethoxy-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8044778 |
| Inchi | InChI=1S/C18H16O7/c1-20-13-3-9-11(5-14(13)21-2)22-7-18(19)10-4-15-16(24-8-23-15)6-12(10)25-17(9)18/h3-6,17,19H,7-8H2,1-2H3/t17-,18+/m1/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Masaikai (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nectandra Pichurim (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pityrogramma Tartarea (Plant) Rel Props:Source_db:cmaup_ingredients