Q105276144

[object Object]
Name(2s,4ar,7r,8s)-8-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
WikidataQ105276144
Mol. formulaC20H34O2
CAS registry number-
Mol. weight306.4835

Representations

Temporary LOTUS idLTS0059655
Name(2s,4ar,7r,8s)-8-[(3e)-5-hydroxy-3-methylpent-3-en-1-yl]-4,4,7,8-tetramethyl-2,3,4a,5,6,7-hexahydronaphthalen-2-ol
Canonical SMILESC/C(=C\CO)CC[C@]1(C)C2=C[C@@H](O)CC(C)(C)[C@H]2CC[C@H]1C
2D SMILESCC(=CCO)CCC1(C)C2=CC(O)CC(C)(C)C2CCC1C
IUPAC name(2S,4aR,7R,8S)-8-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-4,4,7,8-tetramethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol
InChIInChI=1S/C20H34O2/c1-14(9-11-21)8-10-20(5)15(2)6-7-17-18(20)12-16(22)13-19(17,3)4/h9,12,15-17,21-22H,6-8,10-11,13H2,1-5H3/b14-9+/t15-,16-,17+,20+/m1/s1
InChIKeyUNUSYEIPWLMAPF-YDQHRQICSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=C2CCCCC2CCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Baccharis  Baccharis polifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsHalimane diterpenoids

Molecular Properties

Total atom number56
Heavy atom number22
Bond count23
Number of carbons20
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1
Alogp4.33
Alogp218.78
Apol 59.475
Bpol 37.169
EccentricConnectivityIndexDescriptor 363
FmfDescriptor 0.4545
Fsp3 0.8
FragmentComplexityDescriptor 2787.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber995
Xlogp 5.133
ZagrebIndex 116
TopoPSA 40.46