6-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol-5-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
PubChem CID: 101243279
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| Compound Synonyms | DTXSID101100642, 157469-82-4, 6-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol-5-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C32H38O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUTPGZDOPYRLSX-GBPWBKNYSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.183 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.145 |
| Compound Name | 6-[(1S,3aR,4S,6aR)-4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxol-5-yl 2-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.211 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 694.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1195862897959197 |
| Inchi | InChI=1S/C32H38O17/c33-6-21-23(35)25(37)27(39)31(47-21)49-30-26(38)24(36)22(7-34)48-32(30)46-17-5-20-19(44-11-45-20)4-13(17)29-15-9-40-28(14(15)8-41-29)12-1-2-16-18(3-12)43-10-42-16/h1-5,14-15,21-39H,6-11H2/t14-,15-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all