3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-
PubChem CID: 5321003
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| Compound Synonyms | Rotundone, 18374-76-0, Fema No. 4867, U33H52BQ0P, UNII-U33H52BQ0P, Guaia-1(5),11-dien-2-one, (-)-, (-)-Rotundone, 3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)-, (3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, 3,4,5,6,7,8-Hexahydro-3alpha,8alpha-dimethyl-5alpha-(1-methylethenyl)azulene-1(2H)-one, Rotundone - 30%, Rotundone - 90%, SCHEMBL180456, CHEBI:191710, NUWMTBMCSQWPDG-SDDRHHMPSA-N, DTXSID301030485, FR165899, XR175543, Q15424773, (3s,5r,8s)-5-isopropenyl-3,8-dimethyl-3,4,5,6,7,8-hexahydro-1(2h)-azulenone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCCC12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@@H]C=CC7)[C@@H]C)CC5=O))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 362.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5R,8S)-3,8-dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1CCC2=C1CCCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUWMTBMCSQWPDG-SDDRHHMPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -7.202 |
| Rotatable Bond Count | 1.0 |
| Logd | 6.74 |
| Synonyms | (-)-rotundone, rotundone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=C(C)C(=O)CC1 |
| Compound Name | 3,8-Dimethyl-5-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-azulen-1-one, (3S,5R,8S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.433508 |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C |
| Nring | 4.0 |
| 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 Aquilaria Malaccensis (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699418 - 3. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all