(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol
PubChem CID: 49831806
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| Compound Synonyms | CHEBI:70691, (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol, CHEMBL1269941, Q27139022, 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SENGGJLGUFGNIH-MRXNPFEDSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.454 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.185 |
| Compound Name | (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2238483565217395 |
| Inchi | InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1 |
| Smiles | C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all