Name | (-)-α-cubebene |
Wikidata | Q27108605 |
Mol. formula | C15H24 |
CAS registry number | - |
Mol. weight | 204.3516 |
Temporary LOTUS id | LTS0042045 |
Name | (-)-α-cubebene |
Canonical SMILES | CC1=CC[C@]23[C@H]1[C@H]2[C@H](C(C)C)CC[C@H]3C |
2D SMILES | CC1=CCC23C(C)CCC(C(C)C)C2C13 |
IUPAC name | (1R,5S,6R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0¹,⁵]dec-3-ene |
InChI | InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 |
InChIKey | XUEHVOLRMXNRKQ-KHMAMNHCSA-N |
Deep SMILES | could not be computed |
Murcko Framework | C1=CC2C3CCCCC23C1 |
Pathway | Superclass | Class |
Terpenoids | Sesquiterpenoids | Cubebane sesquiterpenoids |
Total atom number | 39 |
Heavy atom number | 15 |
Bond count | 17 |
Number of carbons | 15 |
Minimal number of rings | 3 |
Maximal number of rings | 6 |
NP-likeness score | 1 |
Alogp | 4.17 |
Alogp2 | 17.38 |
Apol | 42.403 |
Bpol | 26.237 |
EccentricConnectivityIndexDescriptor | 160 |
FmfDescriptor | 0.6667 |
Fsp3 | 0.8667 |
FragmentComplexityDescriptor | 1471 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 1 |
WienerPathNumber | 319 |
Xlogp | 6.499 |
ZagrebIndex | 90 |
TopoPSA | 0 |