2-[(1R,4R)-1,4-dihydroxycyclohex-2-en-1-yl]-5-hydroxy-7-methoxychromen-4-one
PubChem CID: 162961330
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,4R)-1,4-dihydroxycyclohex-2-en-1-yl]-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJXOSQLCSZVLMS-FVMDXXJSSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.116 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.716 |
| Compound Name | 2-[(1R,4R)-1,4-dihydroxycyclohex-2-en-1-yl]-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1578112363636364 |
| Inchi | InChI=1S/C16H16O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h2,4,6-9,17-18,20H,3,5H2,1H3/t9-,16-/m0/s1 |
| Smiles | COC1=CC(=C2C(=C1)OC(=CC2=O)[C@]3(CC[C@H](C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Lingua (Plant) Rel Props:Source_db:cmaup_ingredients