(1R,2R,11S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol
PubChem CID: 3085241
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 62394-04-1, DTXSID10977951, AKOS032948138, (1R,2R,11S)-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0(1),?.0?,(1)(3).0(1)?,(1)?]pentadecane-2,6,9,11,13,14-hexol, 3,6a,9-Trimethyl-7-(propan-2-yl)hexahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-4,6,7,8a,8b,9a(6aH,9H)-hexol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC23CC4CC(C5CCC4C52)C3C1 |
| Np Classifier Class | Hirsutane sesquiterpenoids |
| Deep Smiles | CCCCC[C@@][C@@H]6O))OCCC5O)CC8C)C6))O)C[C@]5O)CC)C))))))C))O))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,11S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O7 |
| Scaffold Graph Node Bond Level | C1CCC23OC4CC(C5CCC4C52)C3C1 |
| Inchi Key | TVHZPQAYPSOHQT-RTWQWHHJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cinnzeylanol, cinzeylanol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)(O)OC, CO |
| Compound Name | (1R,2R,11S)-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol |
| Exact Mass | 384.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11?,12-,13?,14?,15+,16?,17?,18?,19-,20?/m1/s1 |
| Smiles | CC1CCC2([C@]3([C@@H]1O)C4(C5([C@](CC4(C2(CC5(O3)O)C)O)(C(C)C)O)C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084