Methyl 6-hydroxy-3-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate
PubChem CID: 5319476
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6-hydroxy-3-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KORNYTURBLTMIL-UHFFFAOYSA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Methyl 6-hydroxy-3-methoxy-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293927730434782 |
| Inchi | InChI=1S/C18H20O5/c1-18(2)13(21-3)9-12-14(17(20)22-4)15(19)10-7-5-6-8-11(10)16(12)23-18/h5-8,13,19H,9H2,1-4H3 |
| Smiles | CC1(C(CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients