[2,5-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate
PubChem CID: 163190075
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [2,5-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJWGCWHLADXFNM-RRDZNQRYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.735 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.821 |
| Compound Name | [2,5-bis(4-hydroxyphenyl)-4-[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.806574400000002 |
| Inchi | InChI=1S/C30H24O10/c1-15-21(37-15)11-13-23(33)39-29-25(17-3-7-19(31)8-4-17)28(36)30(40-24(34)14-12-22-16(2)38-22)26(27(29)35)18-5-9-20(32)10-6-18/h3-16,21-22,31-32H,1-2H3/b13-11-,14-12-/t15-,16-,21-,22-/m0/s1 |
| Smiles | C[C@@H]1O[C@H]1/C=C\C(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)OC(=O)/C=C\[C@@H]4O[C@H]4C)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients