7-methoxy-8-[(2S,4R,5S)-2-[1-(7-methoxy-2-oxochromen-8-yl)-2-methylprop-1-enyl]-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]chromen-2-one
PubChem CID: 145952473
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| Compound Synonyms | CHEMBL4172705 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-methoxy-8-[(2S,4R,5S)-2-[1-(7-methoxy-2-oxochromen-8-yl)-2-methylprop-1-enyl]-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPGCUIKVZXQYFY-DEIHTGSNSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -6.382 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.41 |
| Compound Name | 7-methoxy-8-[(2S,4R,5S)-2-[1-(7-methoxy-2-oxochromen-8-yl)-2-methylprop-1-enyl]-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]chromen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.667758884210528 |
| Inchi | InChI=1S/C30H28O8/c1-15(2)23(24-19(33-5)11-7-17-9-13-21(31)35-27(17)24)30-37-26(16(3)4)29(38-30)25-20(34-6)12-8-18-10-14-22(32)36-28(18)25/h7-14,26,29-30H,3H2,1-2,4-6H3/t26-,29+,30-/m0/s1 |
| Smiles | CC(=C([C@@H]1O[C@@H]([C@@H](O1)C(=C)C)C2=C(C=CC3=C2OC(=O)C=C3)OC)C4=C(C=CC5=C4OC(=O)C=C5)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients