4-[[(2R,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
PubChem CID: 11135677
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(2R,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[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 | 4.2 |
| Molecular Formula | C32H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYGBUNBAQUBPQH-VHNUMCGNSA-N |
| Fcsp3 | 0.34375 |
| Logs | -3.667 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.412 |
| Compound Name | 4-[[(2R,4R)-4'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[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 | 590.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.012106851162793 |
| Inchi | InChI=1S/C32H30O11/c1-30(2,35)25(33)15-38-29-18-7-10-32(41-24(18)14-22-20(29)9-12-37-22)42-26(31(3,4)43-32)16-39-28-17-5-6-27(34)40-23(17)13-21-19(28)8-11-36-21/h5-14,25-26,33,35H,15-16H2,1-4H3/t25-,26-,32+/m1/s1 |
| Smiles | CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C=C4C(=C3OC[C@H](C(C)(C)O)O)C=CO4)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