(2'R,3R,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
PubChem CID: 5315268
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2'R,3R,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDMACDVLTOBWFC-ONIWADQESA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.701 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.775 |
| Compound Name | (2'R,3R,3'R)-2,2'-bis(3,4-dihydroxyphenyl)-3',4,5',6-tetrahydroxyspiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.311819942857145 |
| Inchi | InChI=1S/C30H22O12/c31-13-7-20(37)24-22(8-13)40-28(12-2-4-16(33)19(36)6-12)30(24)25-23(41-29(30)39)10-17(34)14-9-21(38)26(42-27(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26,28,31-38H,9H2/t21-,26-,28?,30-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@]4(C(OC5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)C(=O)O3)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients