Name | (1r,4s,6r,10s)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecane |
Wikidata | Q105186191 |
Mol. formula | C15H24O |
CAS registry number | - |
Mol. weight | 220.351 |
Temporary LOTUS id | LTS0057919 |
Name | (1r,4s,6r,10s)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecane |
Canonical SMILES | C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C |
2D SMILES | C=C1CCC2OC2(C)CCC2C1CC2(C)C |
IUPAC name | (1R,4S,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecane |
InChI | InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m1/s1 |
InChIKey | NVEQFIOZRFFVFW-BHPKHCPMSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1C2CCCC3CCC3CCC12 |
Pathway | Superclass | Class |
Terpenoids | Sesquiterpenoids | Caryophyllane sesquiterpenoids |
Total atom number | 40 |
Heavy atom number | 16 |
Bond count | 18 |
Number of carbons | 15 |
Minimal number of rings | 3 |
Maximal number of rings | 6 |
NP-likeness score | 1 |
Alogp | 3.52 |
Alogp2 | 12.38 |
Apol | 43.205 |
Bpol | 28.153 |
EccentricConnectivityIndexDescriptor | 188 |
FmfDescriptor | 0.75 |
Fsp3 | 0.8667 |
FragmentComplexityDescriptor | 1524.01 |
PetitjeanNumber | 0.3333 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 392 |
Xlogp | 4.607 |
ZagrebIndex | 96 |
TopoPSA | 12.53 |