(-)-Heraclenol
PubChem CID: 40429858
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| Compound Synonyms | (-)-Heraclenol, 139079-42-8, 9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one, FOINLJRVEBYARJ-NSHDSACASA-N, HY-N0944, AKOS040761830, FS-6892, DA-48559, CS-0016077, E80571 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 9-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOINLJRVEBYARJ-NSHDSACASA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.045 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.765 |
| Compound Name | (-)-Heraclenol |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8432203272727277 |
| Inchi | InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m0/s1 |
| Smiles | CC(C)([C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients