(6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID: 101493020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOVVJMXNUMJWNT-AHMWTOSDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.492 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.381 |
| Compound Name | (6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1805328782608693 |
| Inchi | InChI=1S/C18H18O5/c1-18(22)6-2-3-10-12(18)5-4-11-14(10)16(21)15(20)13-9(7-19)8-23-17(11)13/h4-5,9,19,22H,2-3,6-8H2,1H3/t9?,18-/m0/s1 |
| Smiles | C[C@@]1(CCCC2=C1C=CC3=C2C(=O)C(=O)C4=C3OCC4CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients