Q105158996

[object Object]
Name(3as,5r,7as)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3h-1-benzofuran-2-one
WikidataQ105158996
Mol. formulaC11H16O4
CAS registry number-
Mol. weight212.2428

Representations

Temporary LOTUS idLTS0004882
Name(3as,5r,7as)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3h-1-benzofuran-2-one
Canonical SMILESCC1(C)[C@@H]2CC(=O)O[C@@]2(CO)C=C[C@H]1O
2D SMILESCC1(C)C(O)C=CC2(CO)OC(=O)CC21
IUPAC name(3aS,5R,7aS)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran-2-one
InChIInChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11+/m0/s1
InChIKeyLXPGLWRCFAPCPH-VAOFZXAKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Melia  Melia azedarach Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids--

Molecular Properties

Total atom number31
Heavy atom number15
Bond count16
Number of carbons11
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.13
Alogp0.08
Alogp20.01
Apol 33.2367
Bpol 20.3653
EccentricConnectivityIndexDescriptor 145
FmfDescriptor 0.6
Fsp3 0.7273
FragmentComplexityDescriptor 814.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber307
Xlogp 0.008
ZagrebIndex 84
TopoPSA 66.76