Q105225527

[object Object]
Name(2r,3r,3as,7s,7ar)-3-hydroxy-7,7a-dimethyl-4'-methylidene-hexahydro-1h-spiro[indene-2,3'-oxolan]-2'-one
WikidataQ105225527
Mol. formulaC15H22O3
CAS registry number-
Mol. weight250.3339

Representations

Temporary LOTUS idLTS0063403
Name(2r,3r,3as,7s,7ar)-3-hydroxy-7,7a-dimethyl-4'-methylidene-hexahydro-1h-spiro[indene-2,3'-oxolan]-2'-one
Canonical SMILESC=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CCC[C@@H]1[C@H]2O
2D SMILESC=C1COC(=O)C12CC1(C)C(C)CCCC1C2O
IUPAC name(1R,2R,3aR,4S,7aS)-1-hydroxy-3a,4-dimethyl-4'-methylidene-octahydrospiro[indene-2,3'-oxolan]-2'-one
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-12(16)15(8-14(9,11)3)10(2)7-18-13(15)17/h9,11-12,16H,2,4-8H2,1,3H3/t9-,11+,12+,14+,15+/m0/s1
InChIKeyQPPWVRIXJAAPPD-LTDFUNFTSA-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 number40
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.1
Alogp2.36
Alogp25.55
Apol 43.4754
Bpol 26.9246
EccentricConnectivityIndexDescriptor 195
FmfDescriptor 0.7222
Fsp3 0.8
FragmentComplexityDescriptor 1458.03
PetitjeanNumber 0.3333
LipinskiRuleOf5Failures 0
WienerPathNumber492
Xlogp 2.975
ZagrebIndex 106
TopoPSA 46.53