(5-Oxooxolan-3-yl) (2R,3R,6S,9R,11S)-2-((2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl)-3,7,7,9-tetramethyl-10-oxo-1-oxaspiro(5.5)undec-4-ene-11-carboxylate
PubChem CID: 185388
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| Compound Synonyms | Oscillatoxin D, 95069-53-7, (5-Oxooxolan-3-yl) (2R,3R,6S,9R,11S)-2-((2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl)-3,7,7,9-tetramethyl-10-oxo-1-oxaspiro(5.5)undec-4-ene-11-carboxylate, DTXSID10915131, 5-Oxooxolan-3-yl 2-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | RYBYHPJXPIRVFK-QURPRUPMSA-N |
| Fcsp3 | 0.6451612903225806 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | (5-Oxooxolan-3-yl) (2R,3R,6S,9R,11S)-2-((2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl)-3,7,7,9-tetramethyl-10-oxo-1-oxaspiro(5.5)undec-4-ene-11-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.288 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 542.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5-oxooxolan-3-yl) (2R,3R,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.817693953846155 |
| Inchi | InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19+,20+,23?,24-,26-,28+,31-/m0/s1 |
| Smiles | C[C@@H]1CC([C@]2(C=C[C@H]([C@H](O2)[C@@H](C)CC[C@@H](C3=CC(=CC=C3)O)OC)C)[C@@H](C1=O)C(=O)OC4CC(=O)OC4)(C)C |
| Xlogp | 4.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C31H42O8 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients