Q105206397

[object Object]
Name(3ar,4s,11ar)-4-hydroxy-6,10-dimethyl-3-methylidene-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one
WikidataQ105206397
Mol. formulaC15H20O3
CAS registry number-
Mol. weight248.3181

Representations

Temporary LOTUS idLTS0227634
Name(3ar,4s,11ar)-4-hydroxy-6,10-dimethyl-3-methylidene-3ah,4h,5h,8h,9h,11ah-cyclodeca[b]furan-2-one
Canonical SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@H](O)[C@@H]12
2D SMILESC=C1C(=O)OC2C=C(C)CCC=C(C)CC(O)C12
IUPAC name(3aR,4S,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
InChIInChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13+,14+/m0/s1
InChIKeyPDEJECFRCJOMEN-WQURXQIUSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=CCCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Brachylaena  Brachylaena discolor 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Schistostephium  Schistostephium heptalobum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Argyranthemum  Argyranthemum adauctum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ursinia  Ursinia sericea Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Santolina  Santolina canescens Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Santolina  Santolina rosmarinifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Inula  Inula japonica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number38
Heavy atom number18
Bond count19
Number of carbons15
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.98
Alogp2.79
Alogp27.79
Apol 42.1419
Bpol 24.7381
EccentricConnectivityIndexDescriptor 223
FmfDescriptor 0.7222
Fsp3 0.5333
FragmentComplexityDescriptor 1215.03
PetitjeanNumber 0.2857
LipinskiRuleOf5Failures 0
WienerPathNumber545
Xlogp 1.856
ZagrebIndex 92
TopoPSA 46.53