Name | 5-[(2r,3s)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2h-1,3-benzodioxole |
Wikidata | Q105124380 |
Mol. formula | C24H30O7 |
CAS registry number | - |
Mol. weight | 430.4917 |
Temporary LOTUS id | LTS0096594 |
Name | 5-[(2r,3s)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2h-1,3-benzodioxole |
Canonical SMILES | COc1cc(OC)c(C2C(c3cc(OC)c4c(c3OC)OCO4)[C@H](C)[C@@H]2C)cc1OC |
2D SMILES | COc1cc(OC)c(C2C(C)C(C)C2c2cc(OC)c3c(c2OC)OCO3)cc1OC |
IUPAC name | 5-[(2R,3S)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-4,7-dimethoxy-2H-1,3-benzodioxole |
InChI | InChI=1S/C24H30O7/c1-12-13(2)21(15-9-19(28-6)23-24(22(15)29-7)31-11-30-23)20(12)14-8-17(26-4)18(27-5)10-16(14)25-3/h8-10,12-13,20-21H,11H2,1-7H3/t12-,13+,20?,21?/m0/s1 |
InChIKey | JBJQHNMYAWPHMI-BUTIDPASSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccc(cc2OC1)C3CCC3c4ccccc4 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids|Shikimates and Phenylpropanoids | Lignans|Lignans | Neolignans|Minor lignans |
Total atom number | 61 |
Heavy atom number | 31 |
Bond count | 34 |
Number of carbons | 24 |
Minimal number of rings | 4 |
Maximal number of rings | 5 |
NP-likeness score | 1 |
Alogp | 4.58 |
Alogp2 | 21 |
Apol | 67.8578 |
Bpol | 46.2082 |
EccentricConnectivityIndexDescriptor | 627 |
FmfDescriptor | 0.6129 |
Fsp3 | 0.5 |
FragmentComplexityDescriptor | 3166.07 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 2441 |
Xlogp | 4.694 |
ZagrebIndex | 168 |
TopoPSA | 64.61 |