(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol

C18H35NO2 — CID 162914030

IUPAC(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol
SMILESCCC[C@H](O)CCCC[C@@H]1CCC[C@@H]2N[C@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyLNSIIDDYOVTXHK-ZXXIGWHRSA-N
MW297.48 g/mol
LogP3.24
Rot. Bonds7

About (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol

(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol (PubChem CID 162914030) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol.

Molecular Properties

Compound Name(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol
PubChem CID162914030
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol
SMILESCCC[C@H](O)CCCC[C@@H]1CCC[C@@H]2N[C@H](C)[C@@H](O)C[C@H]12
InChIInChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyLNSIIDDYOVTXHK-ZXXIGWHRSA-N
XLogP3.24
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol with MolForge

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Related Compounds

(2S,3R,5S)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol
CID 42608374
[(2R,3S,5R)-5-(5-hydroxyoctyl)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] (2E,4E)-octa-2,4-dienoate
CID 22297328
hydron;2-[(3S)-3-hydroxyoctyl]cyclopentan-1-ol
CID 174785883
2,5-dipentyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 85289021
(2R,3R,6S)-6-[(10S)-10-hydroxydodecyl]-2-methylpiperidin-3-ol
CID 162990580
1-cyclopentylheptan-4-ol
CID 64516527
7-[(1R,2S)-2-octylcyclopentyl]heptane-1,6-diol
CID 54492785
7-[(1S,2R)-2-(4-hydroxyoctyl)cyclopentyl]heptanoic acid
CID 22788958
trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
2-(2-hydroxyhexyl)cyclohexan-1-ol
CID 73083191
(3S)-1-[(2R,6R)-6-propylpiperidin-2-yl]heptan-3-ol
CID 10399452

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol?
The IUPAC name of (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol (CID 162914030) is (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol.
What is the SMILES notation for (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol?
The canonical SMILES for (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol is CCC[C@H](O)CCCC[C@@H]1CCC[C@@H]2N[C@H](C)[C@@H](O)C[C@H]12.
What is the InChIKey of (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol?
The InChIKey is LNSIIDDYOVTXHK-ZXXIGWHRSA-N. The full InChI is InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18+/m1/s1.
What are the key properties of (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol?
(2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol has a molecular weight of 297.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,5R,8aS)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol is sourced from PubChem (CID 162914030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).