(1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
PubChem CID: 163055017
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LIGPZBKBGCJTGC-ZBTYPRQGSA-N |
| Rotatable Bond Count | 2.0 |
| State | solid |
| Synonyms | 1, 5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctane, 1,5-Endomethylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctane, 1,5-Methylene-3,7-dinitroso-1,3,5,7-tetraazacyclooctane, 3, 7-Di-N-nitrosopentamethylenetetramine, 3,4-Di-N-nitrosopentamethylenetetramine, 3,7-Di-N-nitrosopentamethylenetetramine, 3,7-Dinitroso-1,3,5, 7-tetraazabicyclo(3,3,1)nonane, 3,7-Dinitroso-1,3,5,7-tetraazabicyclo-(3,3,1)-nonane, 3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3,3,1)nonane, 3,7-Dinitroso-1,3,5,7-tetraazabicyclo(3.3.1)nonane, 3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane, Aceto dnpt 100, Aceto dnpt 40, Aceto dnpt 80, Cellmic a 80, Celmike a, Chempor N 90, Chempor PC 65, CHKHZ 18, CHKHZ-18, Cincassiol B, Di-N-nitrosopentamethylenetetramine, Dinitroso-pentamethylenetetramine, Dinitrosopentamethenetetramine, Dinitrosopentamethylene tetramine, Dinitrosopentamethylenetetraamine, Dinitrosopentamethylenetetramine, Dipentax, Dnmpt, Dnpmt, DNPT, Khempor N 90, Micropor, Mikrofor N, N, N-Dinitrosopentamethylenetetramine, N, N'-dinitrosopentamethylenetetramine, N,N-Dinitrosopentamethylenetetramine, N,N'-dinitrosopenta-methylenetetramine, pure, N,N'-dinitrosopentamethylenetetramine, N(1),N(3)-Dinitrosopentamethylenetetramine, OPEX, Opex 80, Opex 93, Porofor chkhc-18, Porofor chkhz-18, Porofor dno/f, Porophor b, Porotor dno/f, Ryanodol, 3-Deoxy, 19-hydroxy, Unicel 100, Unicel nd, Unicel ndx, Unicel-nd, Vulcacel b-40, Vulcacel bn, Vulcacel bn 94 |
| Heavy Atom Count | 28.0 |
| Compound Name | (1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Description | Constituent of Cinnamomum cassia (Chinese cinnamon) [CCD]. Cincassiol B is found in chinese cinnamon and herbs and spices. |
| Exact Mass | 400.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.5 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,6S,7R,10R,11S,13R,14R)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14-,15-,16-,17+,18?,19+,20+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@]3(CC4([C@@]5([C@](C[C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)(C(C)CO)O)C)O)C)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H32O8 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all