8-Hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid
PubChem CID: 411658
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| Compound Synonyms | DTXSID60864140, 4354-75-0, 8-Hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C22H24O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XRBSKUSTLXISAB-UHFFFAOYSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 8-Hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-2H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 432.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6336866129032273 |
| Inchi | InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26) |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C(C(C(C3=CC4=C(C=C23)OCO4)O)CO)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients