3-[(2R,3S)-7-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehexyl)-4,5-dioxo-2,3,4a,8a-tetrahydrochromen-6-yl]-3-phenylpropanoic acid
PubChem CID: 5319381
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3S)-7-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehexyl)-4,5-dioxo-2,3,4a,8a-tetrahydrochromen-6-yl]-3-phenylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C35H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILSGLZWPFKZZKT-MPZLLJQUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.153 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.901 |
| Compound Name | 3-[(2R,3S)-7-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehexyl)-4,5-dioxo-2,3,4a,8a-tetrahydrochromen-6-yl]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 564.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7071232829268315 |
| Inchi | InChI=1S/C35H48O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,30,34,40H,14-15,17-19H2,1-8H3,(H,36,37)/t23-,24+,27?,30?,34?,35?/m0/s1 |
| Smiles | C[C@H]1[C@H](OC2C(C1=O)C(=O)C(=C(C2(CC=C(C)C)CC(=C(C)C)CCC(C)C)O)C(CC(=O)O)C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Source_db:cmaup_ingredients