1,1,9,9a-tetramethyl-3aH,4H,7H,8H,9H,9bH-naphtho[2,1-c][1,2]dioxol-5-one
PubChem CID: 281075
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| Compound Synonyms | NSC133568, NSC-133568, B2703-464523, 1,1,9,9a-tetramethyl-3aH,4H,7H,8H,9H,9bH-naphtho[2,1-c][1,2]dioxol-5-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXGHHSIMRWPVQM-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.412 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.123 |
| Compound Name | 1,1,9,9a-tetramethyl-3aH,4H,7H,8H,9H,9bH-naphtho[2,1-c][1,2]dioxol-5-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.2001956 |
| Inchi | InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3 |
| Smiles | CC1CCC=C2C1(C3C(CC2=O)OOC3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients