Q105008832

[object Object]
Name4,5-dihydroxy-6,6,9a-trimethyl-3h,4h,5h,5ah,7h,8h,9h-naphtho[1,2-c]furan-1-one
WikidataQ105008832
Mol. formulaC15H22O4
CAS registry number-
Mol. weight266.3334

Representations

Temporary LOTUS idLTS0027283
Name4,5-dihydroxy-6,6,9a-trimethyl-3h,4h,5h,5ah,7h,8h,9h-naphtho[1,2-c]furan-1-one
Canonical SMILESCC1(C)CCCC2(C)C3=C(COC3=O)C(O)C(O)C12
2D SMILESCC1(C)CCCC2(C)C3=C(COC3=O)C(O)C(O)C12
IUPAC name4,5-dihydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-1-one
InChIInChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9-8(7-19-13(9)18)10(16)11(17)12(14)15/h10-12,16-17H,4-7H2,1-3H3
InChIKeyGIAMLDHPAMQJAT-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC2=C(C1)C3CCCCC3CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Canellaceae  Warburgia  Warburgia stuhlmannii Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Canellaceae  Warburgia  Warburgia stuhlmannii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsDrimane 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 1.27
Alogp1.53
Alogp22.34
Apol 44.2774
Bpol 26.9246
EccentricConnectivityIndexDescriptor 213
FmfDescriptor 0.6842
Fsp3 0.8
FragmentComplexityDescriptor 1507.04
PetitjeanNumber 0.3333
LipinskiRuleOf5Failures 0
WienerPathNumber556
Xlogp 2.266
ZagrebIndex 112
TopoPSA 66.76