(1R,4aR,7aR)-1-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-3-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4a,7a-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyran-1-ol
PubChem CID: 13831013
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| Topological Polar Surface Area | 71.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4aR,7aR)-1-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-3-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4a,7a-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyran-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXTGGRXRZJVAIL-ZAVQZMPCSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.17 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.906 |
| Compound Name | (1R,4aR,7aR)-1-[[(2R)-3,3-dimethyloxiran-2-yl]methyl]-3-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-4a,7a-dimethyl-6,7-dihydro-5H-cyclopenta[c]pyran-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.400808054545457 |
| Inchi | InChI=1S/C28H40O5/c1-18(9-10-20-15-21(31-7)14-19(2)24(20)29)13-22-16-26(5)11-8-12-27(26,6)28(30,32-22)17-23-25(3,4)33-23/h9,14-16,23,29-30H,8,10-13,17H2,1-7H3/b18-9+/t23-,26-,27-,28-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/CC2=C[C@]3(CCC[C@]3([C@](O2)(C[C@@H]4C(O4)(C)C)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients