Lapachenole
PubChem CID: 174859
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| Compound Synonyms | Lapachenole, Lapachenol, 573-13-7, CHEBI:6376, CHEMBL461774, 6-methoxy-2,2-dimethyl-2h-benzo[h]chromene, AC1L5BOW, 6-methoxy-2,2-dimethylbenzo[h]chromene, CTK5A6658, DTXSID20205914, 6-methoxy-2,2-dimethyl-benzo[h]chromene, C09950, 2H-Naphtho(1,2-b)pyran, 6-methoxy-2,2-dimethyl-, Q27107180 |
|---|---|
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Description | Lapachenole is a member of the class of compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Lapachenole is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Lapachenole can be found in mexican oregano, which makes lapachenole a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methoxy-2,2-dimethylbenzo[h]chromene |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C16H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFGQXXNDFKWDMA-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.6 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.306 |
| Synonyms | 2H-Naphtho(1,2-b)pyran, 6-methoxy-2,2-dimethyl-, Lapachenol |
| Compound Name | Lapachenole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.239083511111112 |
| Inchi | InChI=1S/C16H16O2/c1-16(2)9-8-11-10-14(17-3)12-6-4-5-7-13(12)15(11)18-16/h4-10H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all