(3R)-3-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one
PubChem CID: 92470573
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GXNOBSWJKBHASE-MRXNPFEDSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.067 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.442 |
| Compound Name | (3R)-3-hydroxy-2,2-dimethyl-7-(2-methylbut-3-en-2-yl)-3,4-dihydropyrano[3,2-g]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6925013304347827 |
| Inchi | InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(20)19(4,5)23-15(12)10-14(11)22-17(13)21/h6-8,10,16,20H,1,9H2,2-5H3/t16-/m1/s1 |
| Smiles | CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients