Q105006988

[object Object]
Name(4r,8r,10s)-8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4h,5h,8h,9h-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate
WikidataQ105006988
Mol. formulaC21H26O8
CAS registry number-
Mol. weight406.4272

Representations

Temporary LOTUS idLTS0122129
Name(4r,8r,10s)-8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-4h,5h,8h,9h-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate
Canonical SMILESC=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@H](OC(C)=O)C[C@](C)(O)/C=C2/OC(=O)C(CO)=C21
2D SMILESC=C(C)C(=O)OC1CC(C)=CC(OC(C)=O)CC(C)(O)C=C2OC(=O)C(CO)=C21
IUPAC name(4R,8R,10S)-8-(acetyloxy)-10-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-2H,4H,5H,8H,9H,10H-cyclodeca[b]furan-4-yl 2-methylprop-2-enoate
InChIInChI=1S/C21H26O8/c1-11(2)19(24)28-16-7-12(3)6-14(27-13(4)23)8-21(5,26)9-17-18(16)15(10-22)20(25)29-17/h6,9,14,16,22,26H,1,7-8,10H2,2-5H3/b12-6-,17-9+/t14-,16+,21-/m0/s1
InChIKeyGDVYNDCBHXBMIJ-JDITUTAQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C2=CCCCC=CCCC2=CC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Rolandra  Rolandra fruticosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number55
Heavy atom number29
Bond count30
Number of carbons21
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.2
Alogp1.43
Alogp22.05
Apol 60.7126
Bpol 37.0454
EccentricConnectivityIndexDescriptor 509
FmfDescriptor 0.4483
Fsp3 0.4762
FragmentComplexityDescriptor 2324.08
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber2023
Xlogp 1.298
ZagrebIndex 148
TopoPSA 119.36