Q105220947

[object Object]
Name(3ar,4s,5ar,9as,9br)-4-hydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one
WikidataQ105220947
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0188211
Name(3ar,4s,5ar,9as,9br)-4-hydroxy-5a-methyl-3,9-dimethylidene-octahydronaphtho[1,2-b]furan-2-one
Canonical SMILESC=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)CCCC(=C)[C@H]21
2D SMILESC=C1C(=O)OC2C1C(O)CC1(C)CCCC(=C)C21
IUPAC name(3aR,4S,5aR,9aS,9bR)-4-hydroxy-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one
InChIInChI=1S/C15H20O3/c1-8-5-4-6-15(3)7-10(16)11-9(2)14(17)18-13(11)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyQHITWXLUTNZXMJ-IHWVXMPCSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3CCCCC3C12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Perymenium  Perymenium mendezii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count20
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.98
Alogp2.2
Alogp24.85
Apol 42.1419
Bpol 24.7381
EccentricConnectivityIndexDescriptor 215
FmfDescriptor 0.7222
Fsp3 0.6667
FragmentComplexityDescriptor 1294.03
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber503
Xlogp 2.229
ZagrebIndex 104
TopoPSA 46.53