4H,8H-Benzo[1,2-b:3,4-ba(2)]dipyran-4-one, 2-[2,4-bis(acetyloxy)phenyl]-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-
PubChem CID: 134146015
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| Compound Synonyms | CHEMBL3942470, DTXSID501106666, 4H,8H-Benzo[1,2-b:3,4-ba(2)]dipyran-4-one, 2-[2,4-bis(acetyloxy)phenyl]-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)-, 62596-31-0 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-acetyloxy-4-[5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-2-yl]phenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C29H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCMPHRZWEQQNRE-UHFFFAOYSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -3.306 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.246 |
| Compound Name | 4H,8H-Benzo[1,2-b:3,4-ba(2)]dipyran-4-one, 2-[2,4-bis(acetyloxy)phenyl]-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.284817000000002 |
| Inchi | InChI=1S/C29H28O8/c1-15(2)7-9-21-26(33)25-22(32)14-24-20(11-12-29(5,6)37-24)28(25)36-27(21)19-10-8-18(34-16(3)30)13-23(19)35-17(4)31/h7-8,10-14,32H,9H2,1-6H3 |
| Smiles | CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)OC(=O)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients