(6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro(1,2-b)furan-10,11-dione
PubChem CID: 11056055
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| Compound Synonyms | (6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro[1,2-b]furan-10,11-dione, (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione, (6S)-6,7,8,9-TETRAHYDRO-6-HYDROXY-6-HYDROXYMETHYL-1-METHYLPHENANTHRO(1,2-B)FURAN-10,11-DIONE, AKOS040762393, HY-123895, CS-0086773 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | TZHMQUSSYNZSTA-SFHVURJKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | (6S)-6,7,8,9-Tetrahydro-6-hydroxy-6-hydroxymethyl-1-methylphenanthro(1,2-b)furan-10,11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.7699032434782613 |
| Inchi | InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m0/s1 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@@]4(CO)O |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H16O5 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients