Q105186288

[object Object]
Name(1r,2s,4as,5's,8as)-2,5,5,5',8a-pentamethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-5'-ylacetic acid
WikidataQ105186288
Mol. formulaC20H34O3
CAS registry number-
Mol. weight322.4829

Representations

Temporary LOTUS idLTS0142021
Name(1r,2s,4as,5's,8as)-2,5,5,5',8a-pentamethyl-hexahydro-2h-spiro[naphthalene-1,2'-oxolan]-5'-ylacetic acid
Canonical SMILESC[C@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
2D SMILESCC1CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2
IUPAC name2-[(1R,2S,4aS,5'S,8aS)-2,5,5,5',8a-pentamethyl-octahydro-2H-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetic acid
InChIInChI=1S/C20H34O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15-,18-,19-,20+/m0/s1
InChIKeyNVLJYZLKNZPYEN-HVXNZKGKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCCC12CCCC3CCCCC32

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Colophospermum  Colophospermum mopane Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number57
Heavy atom number23
Bond count25
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.41
Alogp4.33
Alogp218.72
Apol 60.277
Bpol 40.043
EccentricConnectivityIndexDescriptor 344
FmfDescriptor 0.6087
Fsp3 0.95
FragmentComplexityDescriptor 2975.03
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber1011
Xlogp 5.751
ZagrebIndex 134
TopoPSA 46.53