(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol

C11H21NO2 — CID 163185831

IUPAC(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol
SMILESC[C@@H]1C[N@+](C)([O-])C[C@@]2(O)[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12+/m1/s1
InChIKeyWNNYIIINIZJRMW-LVEVGFFFSA-N
MW199.29 g/mol
LogP1.36
Rot. Bonds

About (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol

(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol (PubChem CID 163185831) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol.

Molecular Properties

Compound Name(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol
PubChem CID163185831
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol
SMILESC[C@@H]1C[N@+](C)([O-])C[C@@]2(O)[C@@H]1CC[C@@H]2C
InChIInChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12+/m1/s1
InChIKeyWNNYIIINIZJRMW-LVEVGFFFSA-N
XLogP1.36
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol with MolForge

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Related Compounds

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1,4,7,7a-tetramethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 90723342
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
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CID 162914978
(1R,3aR,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
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4,7-dimethyl-1-propan-2-yl-2,3,4,5,8,8a-hexahydro-1H-naphthalen-4a-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol?
The IUPAC name of (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol (CID 163185831) is (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol.
What is the SMILES notation for (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol?
The canonical SMILES for (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol is C[C@@H]1C[N@+](C)([O-])C[C@@]2(O)[C@@H]1CC[C@@H]2C.
What is the InChIKey of (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol?
The InChIKey is WNNYIIINIZJRMW-LVEVGFFFSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8-6-12(3,14)7-11(13)9(2)4-5-10(8)11/h8-10,13H,4-7H2,1-3H3/t8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol?
(2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol has a molecular weight of 199.29 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aR,7S,7aS)-2,4,7-trimethyl-2-oxido-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-ium-7a-ol is sourced from PubChem (CID 163185831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).