Dendocarbin D
PubChem CID: 11129314
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| Compound Synonyms | Dendocarbin D, (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo(e)(2)benzofuran-3-one, (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one, CHEMBL512506, 350986-77-5 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3aR,5aS,9aS,9bR)-1,3a-dihydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGWKVMGHNXNHGX-MTLGCJRHSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.108 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.617 |
| Compound Name | Dendocarbin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2803885999999993 |
| Inchi | InChI=1S/C15H24O4/c1-13(2)6-4-7-14(3)9(13)5-8-15(18)10(14)11(16)19-12(15)17/h9-11,16,18H,4-8H2,1-3H3/t9-,10+,11+,14-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](OC3=O)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lamium Galeobdolon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all