Q105245983

[object Object]
Name(1s,4ar,5s,6r,8ar)-5-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-1,5,6,8a-tetramethyl-hexahydro-1h-naphthalen-2-one
WikidataQ105245983
Mol. formulaC20H34O2
CAS registry number-
Mol. weight306.4835

Representations

Temporary LOTUS idLTS0046306
Name(1s,4ar,5s,6r,8ar)-5-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-1,5,6,8a-tetramethyl-hexahydro-1h-naphthalen-2-one
Canonical SMILESC=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@H](C)C(=O)CC[C@H]12
2D SMILESC=CC(C)(O)CCC1(C)C(C)CCC2(C)C(C)C(=O)CCC12
IUPAC name(1S,4aR,5S,6R,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,5,6,8a-tetramethyl-decahydronaphthalen-2-one
InChIInChI=1S/C20H34O2/c1-7-18(4,22)12-13-19(5)14(2)10-11-20(6)15(3)16(21)8-9-17(19)20/h7,14-15,17,22H,1,8-13H2,2-6H3/t14-,15-,17-,18+,19+,20+/m1/s1
InChIKeyRVEJNTZMTMKGPW-XVMGYKCHSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2CCCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Stachys  Stachys rosea Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsColensane and Clerodane 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 1.32
Alogp4.13
Alogp217.09
Apol 59.475
Bpol 38.127
EccentricConnectivityIndexDescriptor 339
FmfDescriptor 0.4545
Fsp3 0.85
FragmentComplexityDescriptor 2787.02
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber955
Xlogp 5.456
ZagrebIndex 120
TopoPSA 37.3