Q82909007

[object Object]
Name5'-(5-hydroxy-2-oxo-5h-furan-3-yl)-2,5-dimethyl-2,3,4,4a,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-2',7-dione
WikidataQ82909007
Mol. formulaC19H22O6
CAS registry number-
Mol. weight346.3751

Representations

Temporary LOTUS idLTS0187890
Name5'-(5-hydroxy-2-oxo-5h-furan-3-yl)-2,5-dimethyl-2,3,4,4a,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-2',7-dione
Canonical SMILESCC1=CC(=O)CC2C1CCC(C)C21CC(C2=CC(O)OC2=O)OC1=O
2D SMILESCC1=CC(=O)CC2C1CCC(C)C21CC(C2=CC(O)OC2=O)OC1=O
IUPAC name5'-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-2,5-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-2',7-dione
InChIInChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-16,21H,3-4,6,8H2,1-2H3
InChIKeyKDHLKFOOPWLPCD-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C(C1)C2OCC3(CCCC4C=CCCC43)C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton cajucara Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton cajucara Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton glabellus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Croton  Croton cajucara Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Terpenoids|Terpenoids|Diterpenoids|Colensane and Clerodane diterpenoids

Molecular Properties

Total atom number47
Heavy atom number25
Bond count28
Number of carbons19
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.07
Alogp2.1
Alogp24.41
Apol 52.9214
Bpol 30.7566
EccentricConnectivityIndexDescriptor 432
FmfDescriptor 0.76
Fsp3 0.6316
FragmentComplexityDescriptor 1900.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1316
Xlogp 1.648
ZagrebIndex 144
TopoPSA 89.9