[(3R)-3,7-dihydroxy-5-methoxy-2,2-dimethyl-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3,4-dihydrochromen-8-yl]-(3-hydroxyphenyl)methanone
PubChem CID: 163029123
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R)-3,7-dihydroxy-5-methoxy-2,2-dimethyl-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3,4-dihydrochromen-8-yl]-(3-hydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCLYNFTTXATYFJ-WZONZLPQSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -3.298 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.77 |
| Compound Name | [(3R)-3,7-dihydroxy-5-methoxy-2,2-dimethyl-6-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-3,4-dihydrochromen-8-yl]-(3-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.971340485714288 |
| Inchi | InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(33)24(25(32)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(31)29(5,6)35-28/h8-10,13,18,23,30-31,33H,1,3,11-12,14-15H2,2,4-7H3/t18-,23-/m1/s1 |
| Smiles | CC(=C)CC[C@H](CC1=C(C2=C(C(=C1O)C(=O)C3=CC(=CC=C3)O)OC([C@@H](C2)O)(C)C)OC)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients