Methyl Galbanate
PubChem CID: 7075765
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| Compound Synonyms | methyl galbanate, 53696-76-7, methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate, Methyl (2R)-2-methyl-4-((1R,6R)-2,3,6-trimethyl-6-(((2-oxo-2H-chromen-7-yl)oxy)methyl)cyclohex-2-en-1-yl)butanoic acid, Methyl (2R)-2-methyl-4-[(1R,6R)-2,3,6-trimethyl-6-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}cyclohex-2-en-1-yl]butanoic acid, methyl 3-((1S,2S,3S)-2,3-dimethyl-2-((2-oxochromen-7-yl)oxymethyl)-6-propan-2-ylidenecyclohexyl)propanoate, CHEMBL1078629, SCHEMBL15080626, DTXSID701346507, STL564321, AKOS030489036, 1206911-10-5, methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoate |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWKZASDDSMSRFV-ADSMNUKGSA-N |
| Fcsp3 | 0.52 |
| Logs | -5.735 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.352 |
| Compound Name | Methyl Galbanate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.557427866666669 |
| Inchi | InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1 |
| Smiles | C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assa-Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all