(1R,2S,3S,7S,8R,10R)-1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol
PubChem CID: 13831008
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,3S,7S,8R,10R)-1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYHPCHHJYWIOCE-UPLJTETDSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.111 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.667 |
| Compound Name | (1R,2S,3S,7S,8R,10R)-1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.098108054545456 |
| Inchi | InChI=1S/C28H40O5/c1-17(9-10-19-14-20(31-7)13-18(2)22(19)29)15-28-23-25(5)11-8-12-26(25,6)27(23,30)16-21(32-28)24(3,4)33-28/h9,13-14,21,23,29-30H,8,10-12,15-16H2,1-7H3/b17-9+/t21-,23+,25+,26+,27-,28-/m1/s1 |
| Smiles | CC1=CC(=CC(=C1O)C/C=C(\C)/C[C@@]23[C@H]4[C@@]5(CCC[C@@]5([C@]4(C[C@@H](O2)C(O3)(C)C)O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients