3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid
PubChem CID: 16077643
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| Compound Synonyms | Caledonic acid, 2H-1-Benzopyran-8-propanoic acid, 3,4,6,7-tetrahydro-5-hydroxy-2,3-dimethyl-6,6-bis(3-methyl-2-butenyl)-4,7-dioxo-b-propyl-, (2R,3R)-, 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2R,3R)-7-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,5-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C27H38O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBUJNTPSMHETTM-PWCSWUJKSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -1.256 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.975 |
| Compound Name | 3-[(2R,3R)-5-hydroxy-2,3-dimethyl-6,6-bis(3-methylbut-2-enyl)-4,7-dioxo-2,3-dihydrochromen-8-yl]hexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.415689000000001 |
| Inchi | InChI=1S/C27H38O6/c1-8-9-19(14-20(28)29)21-24-22(23(30)17(6)18(7)33-24)26(32)27(25(21)31,12-10-15(2)3)13-11-16(4)5/h10-11,17-19,31H,8-9,12-14H2,1-7H3,(H,28,29)/t17-,18-,19?/m1/s1 |
| Smiles | CCCC(CC(=O)O)C1=C(C(C(=O)C2=C1O[C@@H]([C@H](C2=O)C)C)(CC=C(C)C)CC=C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Caledonicum (Plant) Rel Props:Source_db:cmaup_ingredients