Austrobailignan 1
PubChem CID: 325700
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| Compound Synonyms | Austrobailignan 1, 55955-07-2, Austrobailignan-1, NSC294826, NSC-294826, CHEBI:2932, (5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one, AC1L6WTA, CHEMBL509850, DTXSID001105675, NCI60_002451, AUSTROBAILIGNAN-1 (B809654K048), B809654K048, Q27105888, (5R,5aR,8aR)-5,8,8a,9-Tetrahydro-5-(7-methoxy-1,3-benzodioxol-5-yl)furo[3a(2),4a(2):6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, Furo[3',7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(7-methoxy-1,3-benzodioxol-5-yl)-, [5R-(5.alpha.,5a.beta.,8a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GROYKMASYUMFER-RQUSPXKASA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.661 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.805 |
| Compound Name | Austrobailignan 1 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.386624457142858 |
| Inchi | InChI=1S/C21H18O7/c1-23-16-4-11(5-17-20(16)28-9-27-17)18-13-6-15-14(25-8-26-15)3-10(13)2-12-7-24-21(22)19(12)18/h3-6,12,18-19H,2,7-9H2,1H3/t12-,18+,19-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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