Hernanol
PubChem CID: 641789
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| Compound Synonyms | Hernanol, (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one, O4,O5--dimethylthujaplicatin, CHEMBL472017, (3R,4R)-4-(4-hydroxy-3-methoxybenzyl)-3-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one, 4-(4-Hydroxy-3-methoxy-benzyl)-3-(3,4,5-trimethoxy-benzyl)-dihydro-furan-2-one, 2(3H)-furanone, dihydro-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-, InChI=1/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQDCTUUMEFECTD-JKSUJKDBSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.387 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.08 |
| Compound Name | Hernanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.356153496551724 |
| Inchi | InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients