Q105350281

[object Object]
Name(1r,4ar,8r,8as)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1h-naphthalen-1-yl (2e)-3-phenylprop-2-enoate
WikidataQ105350281
Mol. formulaC24H28O5
CAS registry number-
Mol. weight396.477

Representations

Temporary LOTUS idLTS0015832
Name(1r,4ar,8r,8as)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-2,3,5,8-tetrahydro-1h-naphthalen-1-yl (2e)-3-phenylprop-2-enoate
Canonical SMILESCC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@]12O
2D SMILESCC1(C)CCC(OC(=O)C=Cc2ccccc2)C2(C)C(C=O)C(C=O)=CCC12O
IUPAC name(1R,4aR,8R,8aS)-7,8-diformyl-4a-hydroxy-4,4,8a-trimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl (2E)-3-phenylprop-2-enoate
InChIInChI=1S/C24H28O5/c1-22(2)13-12-20(29-21(27)10-9-17-7-5-4-6-8-17)23(3)19(16-26)18(15-25)11-14-24(22,23)28/h4-11,15-16,19-20,28H,12-14H2,1-3H3/b10-9+/t19-,20+,23-,24+/m0/s1
InChIKeyYLSLVWQEQBOGHC-LVJAZZQESA-N
Deep SMILEScould not be computed
Murcko FrameworkO(CC=Cc1ccccc1)C2CCCC3CC=CCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Winteraceae  Pseudowintera  Pseudowintera insperata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Winteraceae  Zygogynum  Zygogynum pancheri Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoids-

Molecular Properties

Total atom number57
Heavy atom number29
Bond count31
Number of carbons24
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.23
Alogp3.28
Alogp210.78
Apol 64.9202
Bpol 35.3998
EccentricConnectivityIndexDescriptor 632
FmfDescriptor 0.6897
Fsp3 0.4583
FragmentComplexityDescriptor 2669.05
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2158
Xlogp 3.375
ZagrebIndex 156
TopoPSA 80.67