(7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid
PubChem CID: 162867490
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C28H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHLIRXZGNHHBHX-OFNKIYASSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.36 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.951 |
| Compound Name | (7R)-7-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.854026705882354 |
| Inchi | InChI=1S/C28H26O6/c29-21-17-24-27(22(30)16-23(34-24)19-12-6-2-7-13-19)28(33)26(21)20(18-10-4-1-5-11-18)14-8-3-9-15-25(31)32/h1-2,4-8,10-14,17,20,23,29,33H,3,9,15-16H2,(H,31,32)/t20-,23+/m1/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)[C@H](C=CCCCC(=O)O)C3=CC=CC=C3)O)C4=CC=CC=C4 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients