[(2S,3S)-2-(4-acetyloxy-3-methoxyphenyl)-6-(5,7-diacetyloxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
PubChem CID: 162818137
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-2-(4-acetyloxy-3-methoxyphenyl)-6-(5,7-diacetyloxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C33H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NARVTFUJLQKXLI-WEZIJMHWSA-N |
| Fcsp3 | 0.2424242424242424 |
| Logs | -5.232 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.419 |
| Compound Name | [(2S,3S)-2-(4-acetyloxy-3-methoxyphenyl)-6-(5,7-diacetyloxy-4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 632.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.100471843478263 |
| Inchi | InChI=1S/C33H28O13/c1-16(34)40-15-31-33(21-7-9-24(42-18(3)36)27(11-21)39-5)46-25-8-6-20(10-28(25)45-31)26-14-23(38)32-29(43-19(4)37)12-22(41-17(2)35)13-30(32)44-26/h6-14,31,33H,15H2,1-5H3/t31-,33-/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H](OC2=C(O1)C=C(C=C2)C3=CC(=O)C4=C(O3)C=C(C=C4OC(=O)C)OC(=O)C)C5=CC(=C(C=C5)OC(=O)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients