[2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
PubChem CID: 328201
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| Compound Synonyms | [2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate, DTXSID50942724, NSC305984, NSC-305984, AC-34345, LS-14661, NS00067911, 6-({[(methylsulfanyl)carbonyl]oxy}methyl)-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0?,(1)(1)]undeca-1(10),5-dien-2-one, O-{[5-(Hexopyranosyloxy)-1-oxo-2a,4a,5,7b-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl]methyl} S-methyl carbonothioate |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Is Pains | False |
| Molecular Formula | C18H22O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJISWUQNQQWEND-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.088 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.088 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.219766000000001 |
| Inchi | InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3 |
| Smiles | CSC(=O)OCC1=CC2C3C1C(OC=C3C(=O)O2)OC4C(C(C(C(O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients