Q105024198

[object Object]
Name(2r,3r,3ar,4s,7s,7ar)-4-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1h-spiro[indene-2,3'-oxolan]-3-yl (2z)-2-methylbut-2-enoate
WikidataQ105024198
Mol. formulaC20H28O5
CAS registry number-
Mol. weight348.4341

Representations

Temporary LOTUS idLTS0153202
Name(2r,3r,3ar,4s,7s,7ar)-4-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxo-hexahydro-1h-spiro[indene-2,3'-oxolan]-3-yl (2z)-2-methylbut-2-enoate
Canonical SMILESC=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](O)[C@@H]1[C@H]2OC(=O)/C(C)=C\C
2D SMILESC=C1COC(=O)C12CC1(C)C(C)CCC(O)C1C2OC(=O)C(C)=CC
IUPAC name(1R,2R,3aR,4S,7S,7aR)-7-hydroxy-3a,4-dimethyl-4'-methylidene-2'-oxo-octahydrospiro[indene-2,3'-oxolan]-1-yl (2Z)-2-methylbut-2-enoate
InChIInChI=1S/C20H28O5/c1-6-11(2)17(22)25-16-15-14(21)8-7-12(3)19(15,5)10-20(16)13(4)9-24-18(20)23/h6,12,14-16,21H,4,7-10H2,1-3,5H3/b11-6-/t12-,14-,15+,16+,19+,20+/m0/s1
InChIKeyGYVDIKRRVZJBTL-HKTLJSNGSA-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 number53
Heavy atom number25
Bond count27
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.05
Alogp3.05
Alogp29.3
Apol 57.8802
Bpol 36.3578
EccentricConnectivityIndexDescriptor 382
FmfDescriptor 0.52
Fsp3 0.7
FragmentComplexityDescriptor 2425.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1253
Xlogp 3.26
ZagrebIndex 140
TopoPSA 72.83