[(2R,3R,3aR,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 5318080
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,3aR,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C25H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SRBBDMVRDLLMJD-FGWCDJEDSA-N |
| Fcsp3 | 0.64 |
| Logs | -7.795 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.017 |
| Compound Name | [(2R,3R,3aR,7S,7aR)-7,7a-dimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.973554200000001 |
| Inchi | InChI=1S/C25H34O6/c1-8-14(3)21(26)30-18-11-10-16(5)24(7)13-25(17(6)12-29-23(25)28)20(19(18)24)31-22(27)15(4)9-2/h8-9,16,18-20H,6,10-13H2,1-5,7H3/b14-8-,15-9-/t16-,18?,19+,20+,24+,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]2C(CC[C@@H]([C@]2(C[C@@]13C(=C)COC3=O)C)C)OC(=O)/C(=C\C)/C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients