(3R,4R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid
PubChem CID: 5315603
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | True |
| Molecular Formula | C16H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMPHZIPNNJOWQI-OKLHOYPMSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3R,4R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 336.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 336.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9249352000000002 |
| Inchi | InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13?,15-/m1/s1 |
| Smiles | C1C([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients