[(E)-2-[(1R,7R,8S,11R,15S)-1-hydroxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 12068758
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1R,7R,8S,11R,15S)-1-hydroxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHCQPXDZMHHIQI-UHFSRUJHSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.191 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.829 |
| Compound Name | [(E)-2-[(1R,7R,8S,11R,15S)-1-hydroxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadeca-2(6),4-dien-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.991093733333334 |
| Inchi | InChI=1S/C25H34O5/c1-15(2)11-21(26)28-10-8-18-17-12-16(3)30-22(17)25(27)14-29-23(4,5)19-7-9-24(18,6)13-20(19)25/h8,10-12,18-20,27H,7,9,13-14H2,1-6H3/b10-8+/t18-,19+,20-,24-,25-/m0/s1 |
| Smiles | CC1=CC2=C(O1)[C@@]3(COC([C@H]4[C@@H]3C[C@@]([C@H]2/C=C/OC(=O)C=C(C)C)(CC4)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients