(3S)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-2,3-dihydrochromen-4-one
PubChem CID: 162925851
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMFZYGXQEMQMHO-NSHDSACASA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.285 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.235 |
| Compound Name | (3S)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-8-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.249283999999999 |
| Inchi | InChI=1S/C18H16O6/c1-9-12(19)6-13(20)16-17(21)11(7-22-18(9)16)4-10-2-3-14-15(5-10)24-8-23-14/h2-3,5-6,11,19-20H,4,7-8H2,1H3/t11-/m0/s1 |
| Smiles | CC1=C2C(=C(C=C1O)O)C(=O)[C@H](CO2)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients