Xanthoxylol
PubChem CID: 130679
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| Compound Synonyms | Xanthoxylol, 111407-29-5, Piperitol, CCRIS 8101, 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol, 4-(4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxyphenol, 52151-92-5, (+)-Regiomontanin, 4-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol, Phenol, 4-(4-(1,3-benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-, 4-(4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro(3,4-c)furan-1-yl)-2-methoxyphenol, 4-(3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2-methoxyphenol, SCHEMBL1733782, DTXSID50912149, CHEBI:172581, HMS3334B03, Phenol,4-[(1r,3as,4r,6as)-4-(1,3-benzodioxol-5-yl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxy-, DS-017700, 4-[4-(2H-1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenol, 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-yl]-2-methoxyphenol |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 2.5 |
| Superclass | Lignans, neolignans and related compounds |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBIRCRCPHNUJAS-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | Xanthoxylol, (1R-(1alpha,3alpha,4beta,6aalpha))-isomer, Xanthoxylol, (1R-(1alpha,3aalpha,4alpha,6aalpha))-isomer, Xanthoxylol, (1S-(1alpha,3aalpha,4alpha,6aalpha))-isomer, Xanthoxylol |
| Compound Name | Xanthoxylol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.7554572615384623 |
| Inchi | InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Furanoid lignans |
- 1. Outgoing r'ship
FOUND_INto/from Asarum Heterotropoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asarum Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all