butyl (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
PubChem CID: 162960012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 200.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | butyl (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C29H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRYUSEHMFJVVIB-MBFQBLCKSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -3.058 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.223 |
| Compound Name | butyl (3R,5S)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7014759658536605 |
| Inchi | InChI=1S/C29H32O12/c1-2-3-12-39-28(37)29(38)15-23(40-25(34)10-6-17-4-8-19(30)21(32)13-17)27(36)24(16-29)41-26(35)11-7-18-5-9-20(31)22(33)14-18/h4-11,13-14,23-24,27,30-33,36,38H,2-3,12,15-16H2,1H3/b10-6+,11-7+/t23-,24+,27?,29? |
| Smiles | CCCCOC(=O)C1(C[C@@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients