Name | 1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate |
Wikidata | Q104375310 |
Mol. formula | C17H26O2 |
CAS registry number | - |
Mol. weight | 262.3878 |
Temporary LOTUS id | LTS0188766 |
Name | 1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate |
Canonical SMILES | C=C1CCC2(C)C(OC(C)=O)C1C1(C)CCCC21C |
2D SMILES | C=C1CCC2(C)C(OC(C)=O)C1C1(C)CCCC21C |
IUPAC name | 1,2,6-trimethyl-8-methylidenetricyclo[5.3.1.0²,⁶]undecan-11-yl acetate |
InChI | InChI=1S/C17H26O2/c1-11-7-10-16(4)14(19-12(2)18)13(11)15(3)8-6-9-17(15,16)5/h13-14H,1,6-10H2,2-5H3 |
InChIKey | QPTZYJXATXUWLY-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1CC2CC(C1)C3CCCC23 |
Pathway | Superclass | Class |
Terpenoids | Sesquiterpenoids | Gymnomitrane sesquiterpenoids |
Total atom number | 45 |
Heavy atom number | 19 |
Bond count | 21 |
Number of carbons | 17 |
Minimal number of rings | 3 |
Maximal number of rings | 6 |
NP-likeness score | 1.01 |
Alogp | 3.48 |
Alogp2 | 12.09 |
Apol | 48.8606 |
Bpol | 31.2974 |
EccentricConnectivityIndexDescriptor | 220 |
FmfDescriptor | 0.5789 |
Fsp3 | 0.8235 |
FragmentComplexityDescriptor | 1867.02 |
PetitjeanNumber | 0.4286 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 560 |
Xlogp | 4.762 |
ZagrebIndex | 114 |
TopoPSA | 26.3 |