(2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid
PubChem CID: 101737129
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| Compound Synonyms | CHEBI:204320 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 477.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQUGIUKHQGEKIC-SFHVURJKSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.523 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.482 |
| Compound Name | (2S)-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.726912181818181 |
| Inchi | InChI=1S/C18H22O4/c1-11(2)6-5-8-18(4)9-7-13-14(22-18)10-12(3)15(16(13)19)17(20)21/h6-7,9-10,19H,5,8H2,1-4H3,(H,20,21)/t18-/m0/s1 |
| Smiles | CC1=CC2=C(C=C[C@](O2)(C)CCC=C(C)C)C(=C1C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients