6-Hydroxymexicanolide
PubChem CID: 60200692
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| Compound Synonyms | 6-HYDROXYMEXICANOLIDE, 4-(3-Furyl)-1,4,4a,5,6,6a,7,8alpha,9,10,11alpha,12-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-7,11-methano-2H-cycloocta(f)(2)benzopyran-8-hydroxyl acetic acid methyl ester, 4-(3-Furyl)-1,4,4a,5,6,6a,7,8alpha,9,10,11alpha,12-dodecahydro-4a,7,9,9-tetramethyl-2,10,13-trioxo-7,11-methano-2H-cycloocta[f][2]benzopyran-8-hydroxyl acetic acid methyl ester, methyl (2R)-2-((1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo(11.3.1.02,11.05,10)heptadec-10-en-16-yl)-2-hydroxyacetate, methyl (2R)-2-[(1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate, CHEMBL2272737, 20545-56-6, 4-(3-Furyl)-1,4,4a,5,6,6a,7,8alpha,9,10,11alpha,12-dodecahydro-4a,7,9,9- tetramethyl-2,10,13-trioxo-7,11-methano-2H-cycloocta[f][2]benzopyran-8- hydroxyl acetic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2R)-2-[(1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C27H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEHMUYDSKXRHFC-POLOUJCESA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -4.252 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.613 |
| Compound Name | 6-Hydroxymexicanolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.939593285714288 |
| Inchi | InChI=1S/C27H32O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-20,23,29H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,23-,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C1CC(=O)O[C@H]2C4=COC=C4)C[C@@H]5C(=O)[C@]3([C@H](C(C5=O)(C)C)[C@H](C(=O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients