Q105299863

[object Object]
Name4-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1h-spiro[indene-2,3'-oxolan]-3-yl 3-methylbutanoate
WikidataQ105299863
Mol. formulaC22H32O6
CAS registry number-
Mol. weight392.4867

Representations

Temporary LOTUS idLTS0156723
Name4-(acetyloxy)-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1h-spiro[indene-2,3'-oxolan]-3-yl 3-methylbutanoate
Canonical SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(C)=O)C1C2OC(=O)CC(C)C
2D SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(OC(C)=O)C1C2OC(=O)CC(C)C
IUPAC name7-(acetyloxy)-3a,4-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolan]-1-yl 3-methylbutanoate
InChIInChI=1S/C22H32O6/c1-12(2)9-17(24)28-19-18-16(27-15(5)23)8-7-13(3)21(18,6)11-22(19)14(4)10-26-20(22)25/h12-13,16,18-19H,4,7-11H2,1-3,5-6H3
InChIKeyVZNFGMWFDBTXKT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2(C1)CC3CCCCC3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Petasites  Petasites formosanus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsFukinane sesquiterpenoids

Molecular Properties

Total atom number60
Heavy atom number28
Bond count30
Number of carbons22
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.07
Alogp3.26
Alogp210.61
Apol 64.8694
Bpol 43.6046
EccentricConnectivityIndexDescriptor 452
FmfDescriptor 0.4643
Fsp3 0.7727
FragmentComplexityDescriptor 3088.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1741
Xlogp 4.333
ZagrebIndex 154
TopoPSA 78.9