methyl (1R,4Z,7S,9S,10R)-9-hydroxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate
PubChem CID: 162934710
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4Z,7S,9S,10R)-9-hydroxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJPQWOFYUTUPFG-DTTMCESYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.215 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.644 |
| Compound Name | methyl (1R,4Z,7S,9S,10R)-9-hydroxy-10-[[(2R)-2-methylbutanoyl]oxymethyl]-7-prop-1-en-2-yl-11-oxabicyclo[8.1.0]undec-4-ene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8318822000000012 |
| Inchi | InChI=1S/C21H32O6/c1-6-14(4)19(23)26-12-21-17(22)11-16(13(2)3)8-7-15(20(24)25-5)9-10-18(21)27-21/h7,14,16-18,22H,2,6,8-12H2,1,3-5H3/b15-7-/t14-,16+,17+,18-,21-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)OC[C@@]12[C@H](O1)CC/C(=C/C[C@@H](C[C@@H]2O)C(=C)C)/C(=O)OC |
| 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