(2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid
PubChem CID: 162875893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILVQHXXGELZSSA-BOSGJCBOSA-N |
| Fcsp3 | 0.6 |
| Logs | -1.467 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.04 |
| Compound Name | (2R)-2-[(1R,3S,4S,7S,11S)-4-hydroxy-8-methoxycarbonyl-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-3-yl]butanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6039724 |
| Inchi | InChI=1S/C15H18O7/c1-3-7(12(16)17)11-15(19)5-4-8-9(13(18)20-2)6-21-14(22-11)10(8)15/h4-8,10-11,14,19H,3H2,1-2H3,(H,16,17)/t7-,8-,10-,11+,14-,15+/m1/s1 |
| Smiles | CC[C@H]([C@H]1[C@@]2(C=C[C@H]3[C@@H]2[C@@H](O1)OC=C3C(=O)OC)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Wilhelmsii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Backhousia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blighia Welwitschii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Ashei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Kalanchoe Blossfeldiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sassafras Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Source_db:cmaup_ingredients