[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate
PubChem CID: 15281607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C35H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRMZEERRXIUHKQ-CZNDPXEESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.097 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.911 |
| Compound Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 708.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.609151470588237 |
| Inchi | InChI=1S/C35H32O16/c1-16(36)44-24-13-27(46-18(3)38)25-15-32(51-35(42)22-8-9-26(45-17(2)37)29(10-22)43-7)33(50-28(25)14-24)23-11-30(47-19(4)39)34(49-21(6)41)31(12-23)48-20(5)40/h8-14,32-33H,15H2,1-7H3/t32-,33-/m1/s1 |
| Smiles | CC(=O)OC1=C(C=C(C=C1)C(=O)O[C@@H]2CC3=C(C=C(C=C3OC(=O)C)OC(=O)C)O[C@@H]2C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients