9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 11017376
Connections displayed (default: 10).
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| 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 | 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C33H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCKXEUGWKJVWHW-PVAZPRTOSA-N |
| Fcsp3 | 0.303030303030303 |
| Logs | -4.631 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.406 |
| Compound Name | 9-[[(2S,4R)-5,5-dimethyl-9'-(3-methylbut-2-enoxy)spiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]-4-methoxyfuro[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)9-13-38-30-25-20(10-14-36-25)16-19-8-12-33(42-26(19)30)41-23(32(3,4)43-33)17-39-31-28-22(11-15-37-28)27(35-5)21-6-7-24(34)40-29(21)31/h6-12,14-16,23H,13,17H2,1-5H3/t23-,33-/m1/s1 |
| Smiles | CC(=CCOC1=C2C(=CC3=C1O[C@@]4(C=C3)O[C@@H](C(O4)(C)C)COC5=C6C(=C(C7=C5OC(=O)C=C7)OC)C=CO6)C=CO2)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