(2R)-8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid
PubChem CID: 162902123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C18H21ClO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXTULWIZWVPSMR-GOSISDBHSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.481 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.499 |
| Compound Name | (2R)-8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.113 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.328596478260869 |
| Inchi | InChI=1S/C18H21ClO4/c1-10(2)6-5-8-18(4)9-7-12-15(20)13(17(21)22)11(3)14(19)16(12)23-18/h6-7,9,20H,5,8H2,1-4H3,(H,21,22)/t18-/m1/s1 |
| Smiles | CC1=C(C(=C2C=C[C@@](OC2=C1Cl)(C)CCC=C(C)C)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Valeriana Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients