(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid
PubChem CID: 5321272
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C16H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLYSHNRKPFPELT-KPZGIQGDSA-N |
| Fcsp3 | 0.625 |
| Logs | -1.545 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.613 |
| Compound Name | (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 342.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 342.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5980328 |
| Inchi | InChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1 |
| Smiles | C/C(=C\CCC(=C)C1COC2C1(C(=O)C([C@@H](O2)CO)O)O)/C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all