(3S)-6,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-3,4-dihydroisochromen-1-one
PubChem CID: 132582933
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNURPHJKHJDQDC-AWEZNQCLSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.421 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.251 |
| Compound Name | (3S)-6,8-dihydroxy-3-[2-(4-hydroxyphenyl)ethyl]-3,4-dihydroisochromen-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.219658363636364 |
| Inchi | InChI=1S/C17H16O5/c18-12-4-1-10(2-5-12)3-6-14-8-11-7-13(19)9-15(20)16(11)17(21)22-14/h1-2,4-5,7,9,14,18-20H,3,6,8H2/t14-/m0/s1 |
| Smiles | C1[C@@H](OC(=O)C2=C1C=C(C=C2O)O)CCC3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients