Q105191891

[object Object]
Name(1r,4as,6s,7r,7as)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl (4s,5s,6s)-5-formyl-4-(2-methoxy-2-oxoethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate
WikidataQ105191891
Mol. formulaC22H28O10
CAS registry number-
Mol. weight452.4526

Representations

Temporary LOTUS idLTS0053458
Name(1r,4as,6s,7r,7as)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-6-yl (4s,5s,6s)-5-formyl-4-(2-methoxy-2-oxoethyl)-6-methyl-5,6-dihydro-4h-pyran-3-carboxylate
Canonical SMILESCOC(=O)C[C@@H]1C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O)[C@@H]3[C@H]2C)=CO[C@@H](C)[C@H]1C=O
2D SMILESCOC(=O)CC1C(C(=O)OC2CC3C(C(=O)OC)=COC(O)C3C2C)=COC(C)C1C=O
IUPAC name(1R,4aS,6S,7R,7aS)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl (2S,3S,4S)-3-formyl-4-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
InChIInChI=1S/C22H28O10/c1-10-17(5-13-16(20(25)29-4)9-31-22(27)19(10)13)32-21(26)15-8-30-11(2)14(7-23)12(15)6-18(24)28-3/h7-14,17,19,22,27H,5-6H2,1-4H3/t10-,11-,12-,13+,14+,17-,19+,22+/m0/s1
InChIKeyOGVKQJQFXCWBTO-ZNIMCIPQSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CC(OCC3=COCCC3)CC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Goodeniaceae  Scaevola  Scaevola floribunda Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number60
Heavy atom number32
Bond count34
Number of carbons22
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 0.98
Alogp-0.2
Alogp20.04
Apol 65.4102
Bpol 44.0218
EccentricConnectivityIndexDescriptor 730
FmfDescriptor 0.5313
Fsp3 0.6364
FragmentComplexityDescriptor 2852.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2900
Xlogp 0.848
ZagrebIndex 166
TopoPSA 134.66