Q105173472

[object Object]
Name(5r,6s,7as,8r,8ar)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6h,7h,8h,8ah-indeno[5,6-b]furan-2-one
WikidataQ105173472
Mol. formulaC16H20O6
CAS registry number-
Mol. weight308.327

Representations

Temporary LOTUS idLTS0080833
Name(5r,6s,7as,8r,8ar)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6h,7h,8h,8ah-indeno[5,6-b]furan-2-one
Canonical SMILESCO[C@H]1C[C@@]2(O)C(=CC3=C(C)C(=O)O[C@@H]3[C@H]2C(C)=O)[C@@]1(C)O
2D SMILESCOC1CC2(O)C(=CC3=C(C)C(=O)OC3C2C(C)=O)C1(C)O
IUPAC name(5R,6S,7aS,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-2H,5H,6H,7H,7aH,8H,8aH-indeno[5,6-b]furan-2-one
InChIInChI=1S/C16H20O6/c1-7-9-5-10-15(3,19)11(21-4)6-16(10,20)12(8(2)17)13(9)22-14(7)18/h5,11-13,19-20H,6H2,1-4H3/t11-,12+,13-,15+,16+/m0/s1
InChIKeyMWAIQZYWLADOIR-XNHWPECASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2C=C3CCCC3CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Achillea  Achillea ligustica Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Achillea  Achillea ligustica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGuaiane sesquiterpenoids

Molecular Properties

Total atom number42
Heavy atom number22
Bond count24
Number of carbons16
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.6
Alogp-0.64
Alogp20.41
Apol 46.3079
Bpol 27.6121
EccentricConnectivityIndexDescriptor 306
FmfDescriptor 0.5455
Fsp3 0.625
FragmentComplexityDescriptor 1474.06
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber862
Xlogp -1.286
ZagrebIndex 128
TopoPSA 93.06