5-Isopropenyl-2-methylenecyclohexyl hydroperoxide
PubChem CID: 6431515
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| Compound Synonyms | 5-Isopropenyl-2-methylenecyclohexyl hydroperoxide, (2R,4R)-p-Mentha-[1(7),8]-diene, 2-hydroperoxide |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,10S,13S,17R)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane |
| Prediction Hob | 0.0 |
| Molecular Formula | C36H76O5Si5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUBRZSYNDDSLBA-RKQUHPQJSA-N |
| Fcsp3 | 1.0 |
| Logs | -8.827 |
| Rotatable Bond Count | 12.0 |
| Logd | 7.422 |
| Compound Name | 5-Isopropenyl-2-methylenecyclohexyl hydroperoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.454 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.454 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 729.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C36H76O5Si5/c1-34-22-20-28(38-43(6,7)8)24-27(34)18-19-29-30-21-23-36(41-46(15,16)17,32(40-45(12,13)14)26-37-42(3,4)5)35(30,2)25-31(33(29)34)39-44(9,10)11/h27-33H,18-26H2,1-17H3/t27?,28-,29?,30?,31?,32+,33?,34+,35+,36+/m1/s1 |
| Smiles | C[C@]12CC[C@H](CC1CCC3C2C(C[C@]4(C3CC[C@@]4([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients