(12S)-9-hydroxy-12-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-4-methyl-11-oxa-3-thiatricyclo[6.4.0.02,6]dodeca-1,4,6,8-tetraen-10-one
PubChem CID: 163194498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-9-hydroxy-12-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-4-methyl-11-oxa-3-thiatricyclo[6.4.0.02,6]dodeca-1,4,6,8-tetraen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H16O4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYITUELVDVMRLK-ZRIVGHHVSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -0.12 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.491 |
| Compound Name | (12S)-9-hydroxy-12-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-4-methyl-11-oxa-3-thiatricyclo[6.4.0.02,6]dodeca-1,4,6,8-tetraen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.077 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.179925418181818 |
| Inchi | InChI=1S/C17H16O4S/c1-10-8-11-9-12-14(16(11)22-10)13(21-17(20)15(12)19)6-4-2-3-5-7-18/h2-4,6,8-9,13,18-19H,5,7H2,1H3/b3-2+,6-4+/t13-/m0/s1 |
| Smiles | CC1=CC2=CC3=C(C(=O)O[C@H](C3=C2S1)/C=C/C=C/CCO)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients