Divanillin
PubChem CID: 95086
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| Compound Synonyms | 2092-49-1, Divanillin, Dehydrodivanillin, 5,5'-Bivanillin, 6,6'-Dihydroxy-5,5'-dimethoxybiphenyl-3,3'-dicarbaldehyde, 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde, [1,1'-Biphenyl]-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-, 29PYY1H4BT, DIVANILLIN [FHFI], NSC-16723, 6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarboxaldehyde, FEMA NO. 4107, 3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-, DTXSID30862830, NSC 16723, (1,1'-Biphenyl)-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-, 2,2'-dihydroxy-3,3'-dimethoxy-5,5'-diformylbiphenyl, 6,6'-Dihydroxy-5,5'-dimethoxy-biphenyl-3,3'-dicarbaldehyde, 5,5'-DIFORMYL-3,3'-DIMETHOXY-1,1'-BIPHENYL-2,2'-DIOL, Dehydrodivanillin (~90%, contains up to 10% unknown inorganics), 6,6'-DIHYDROXY-5,5'-DIMETHOXY-[1,1'-BIPHENYL]-3,3'-DICARBALDEHYDE, 6,6'-DIHYDROXY-5,5'-DIMETHOXY-(1,1'-BIPHENYL)-3,3'-DICARBALDEHYDE, 5,5-Bisvanillin, 5,5'-Bivanillin, 5,5'-Diformyl-3,3'-dimethoxy-1,1'-biphenyl-2,2'-diol, Divanillin, NSC 16723, 6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarboxaldehyde, 6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarboxaldehyde, MFCD00156888, bmse010019, UNII-29PYY1H4BT, CHEMBL41304, SCHEMBL1487492, DTXCID50811547, ALBB-025820, EX-A4901, NSC16723, AKOS015889366, FD71561, 3, 6,6'-dihydroxy-5,5'-dimethoxy-, s11876, DS-10405, DS-013888, CS-0150461, NS00123868, Q27254436, [1,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-, 3,3-Biphenyldicarboxaldehyde, 6,6-dihydroxy-5,5-dimethoxy-(8ci), 3,3'-Biphenyldicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-(8CI), 6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-dicarbaldehyde #, (1,1'-Biphenyl)-3,3'-dicarboxaldehyde, 6,6'-dihydroxy-5,5'-dimethoxy-(9CI), 4-hydroxy-3-(2-hydroxy-5-methanoyl-3-methoxy-phenyl)-5-methoxy-benzaldehyde |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSTQUZVZBUTVPY-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.197 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.759 |
| Compound Name | Divanillin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.858784763636364 |
| Inchi | InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3 |
| Smiles | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all