Q105128884

[object Object]
Name(3s,3ar,6r,8r,8ar,9ar)-6,8-dihydroxy-3,5,8a-trimethyl-3h,3ah,4h,6h,7h,8h,9h,9ah-naphtho[2,3-b]furan-2-one
WikidataQ105128884
Mol. formulaC15H22O4
CAS registry number-
Mol. weight266.3334

Representations

Temporary LOTUS idLTS0270774
Name(3s,3ar,6r,8r,8ar,9ar)-6,8-dihydroxy-3,5,8a-trimethyl-3h,3ah,4h,6h,7h,8h,9h,9ah-naphtho[2,3-b]furan-2-one
Canonical SMILESCC1=C2C[C@@H]3[C@H](C)C(=O)O[C@@H]3C[C@@]2(C)[C@H](O)C[C@H]1O
2D SMILESCC1=C2CC3C(CC2(C)C(O)CC1O)OC(=O)C3C
IUPAC name(3S,3aR,6R,8R,8aR,9aR)-6,8-dihydroxy-3,5,8a-trimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
InChIInChI=1S/C15H22O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h7,9,11-13,16-17H,4-6H2,1-3H3/t7-,9+,11+,12+,13+,15+/m0/s1
InChIKeyJIBCHCJSBYLSTP-XOGYVCSVSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CC3=CCCCC3CC12

Organism taxonomy


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

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsEudesmane sesquiterpenoids

Molecular Properties

Total atom number41
Heavy atom number19
Bond count21
Number of carbons15
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.01
Alogp1.16
Alogp21.35
Apol 44.2774
Bpol 26.9246
EccentricConnectivityIndexDescriptor 253
FmfDescriptor 0.6842
Fsp3 0.8
FragmentComplexityDescriptor 1507.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber602
Xlogp -0.198
ZagrebIndex 110
TopoPSA 66.76