2,3-Bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol
PubChem CID: 4485343
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| Compound Synonyms | MLS000863615, 2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol, MEGxp0_001537, CHEMBL1477391, SCHEMBL12488032, ACon1_001264, HMS2269J05, NCGC00169519-01, SMR000440737, BRD-A43097248-001-01-2, 2,3-Bis(1,3-benzodioxol-5-ylmethyl)-1,4-butanediol, 9CI |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from Piper cubeba (cubeb pepper). Dihydrocubebin is found in ucuhuba and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
| Nih Violation | False |
| Class | Dibenzylbutane lignans |
| Xlogp | 2.9 |
| Superclass | Lignans, neolignans and related compounds |
| Is Pains | False |
| Subclass | Dibenzylbutanediol lignans |
| Molecular Formula | C20H22O6 |
| Inchi Key | JKCVMTYNARDGET-UHFFFAOYSA-N |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (-)-Dihydrocubebin, 2,3-Bis(1,3-benzodioxol-5-ylmethyl)-1,4-butanediol, 9CI, Dihydrocubebin, 2,3-Bis(1,3-benzodioxol-5-ylmethyl)-1,4-butanediol, 9ci |
| Compound Name | 2,3-Bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol |
| Kingdom | Organic compounds |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2 |
| Smiles | C1OC2=C(O1)C=C(C=C2)CC(CO)C(CC3=CC4=C(C=C3)OCO4)CO |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dibenzylbutanediol lignans |
- 1. Outgoing r'ship
FOUND_INto/from Virola Surinamensis (Plant) Rel Props:Source_db:fooddb_chem_all