4-[[(2R,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID: 155510837
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| Compound Synonyms | CHEMBL4434672 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[[(2R,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C33H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCORTUZSOZPROO-HPMVVLTCSA-N |
| Fcsp3 | 0.303030303030303 |
| Logs | -4.875 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.403 |
| Compound Name | 4-[[(2R,4R)-4'-methoxy-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.341881251162793 |
| Inchi | InChI=1S/C33H30O10/c1-18(2)9-13-38-31-29-22(11-15-37-29)27(35-5)21-8-12-33(42-30(21)31)41-25(32(3,4)43-33)17-39-28-19-6-7-26(34)40-24(19)16-23-20(28)10-14-36-23/h6-12,14-16,25H,13,17H2,1-5H3/t25-,33+/m1/s1 |
| Smiles | CC(=CCOC1=C2C(=C(C3=C1OC=C3)OC)C=C[C@@]4(O2)O[C@@H](C(O4)(C)C)COC5=C6C=CC(=O)OC6=CC7=C5C=CO7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients