Coniochaetone B
PubChem CID: 10263320
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| Compound Synonyms | Coniochaetone B, UNII-BL4O920FS6, BL4O920FS6, 168434-89-7, Cyclopenta(b)(1)benzopyran-9(1H)-one, 2,3-dihydro-1,8-dihydroxy-6-methyl-, (1R)-, Cyclopenta(b)(1)benzopyran-9(1H)-one, 2,3-dihydro-1,8-dihydroxy-6-methyl-, (R)-, (1R)-1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one, (1R)-1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta(b)chromen-9-one, CHEBI:207904, Q27274734 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHEGTEUTDBMPBL-SSDOTTSWSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.536 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.2 |
| Compound Name | Coniochaetone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.603451117647059 |
| Inchi | InChI=1S/C13H12O4/c1-6-4-8(15)12-10(5-6)17-9-3-2-7(14)11(9)13(12)16/h4-5,7,14-15H,2-3H2,1H3/t7-/m1/s1 |
| Smiles | CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@@H](CC3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients