Q104997166

[object Object]
Name3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl (2e,6s,7s)-6,7-dihydroxy-2,6-dimethyloct-2-enoate
WikidataQ104997166
Mol. formulaC25H32O7
CAS registry number-
Mol. weight444.5183

Representations

Temporary LOTUS idLTS0005635
Name3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl (2e,6s,7s)-6,7-dihydroxy-2,6-dimethyloct-2-enoate
Canonical SMILESC/C(=C\CC[C@](C)(O)[C@H](C)O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
2D SMILESCC(=CCCC(C)(O)C(C)O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O
IUPAC name3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-2,2-dimethylpropyl (2E,6S,7S)-6,7-dihydroxy-2,6-dimethyloct-2-enoate
InChIInChI=1S/C25H32O7/c1-15(9-8-12-25(5,31)16(2)26)23(30)32-14-24(3,4)13-19-20(27)17-10-6-7-11-18(17)21(28)22(19)29/h6-7,9-11,16,26,29,31H,8,12-14H2,1-5H3/b15-9+/t16-,25-/m0/s1
InChIKeyFLJQRHBQUIFRIX-BLYMVVPKSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)CC=CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Acanthaceae  Rhinacanthus  Rhinacanthus nasutus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesNaphthalenesNaphthoquinones

Molecular Properties

Total atom number64
Heavy atom number32
Bond count33
Number of carbons25
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.38
Alogp3.6
Alogp212.99
Apol 70.9514
Bpol 39.7726
EccentricConnectivityIndexDescriptor 872
FmfDescriptor 0.3125
Fsp3 0.48
FragmentComplexityDescriptor 3233.07
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 0
WienerPathNumber3375
Xlogp 3.35
ZagrebIndex 164
TopoPSA 121.13