methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162964530
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDFOIRQWQURYKC-JLUHOJRESA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.492 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.585 |
| Compound Name | methyl (1R,4Z,7S,9S,10S)-9-acetyloxy-10-(3-methylbut-2-enoyloxymethyl)-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.410912400000001 |
| Inchi | InChI=1S/C23H32O7/c1-14(2)11-21(25)28-13-23-19(30-23)10-9-17(22(26)27-6)7-8-18(15(3)4)12-20(23)29-16(5)24/h7,11,18-20H,3,8-10,12-13H2,1-2,4-6H3/b17-7-/t18-,19+,20-,23-/m0/s1 |
| Smiles | CC(=CC(=O)OC[C@@]12[C@H](O1)CC/C(=C/C[C@@H](C[C@@H]2OC(=O)C)C(=C)C)/C(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knema Globularia (Plant) Rel Props:Source_db:cmaup_ingredients