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Pentona

C21H27NO3S2 — CID 4019

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3
InChIKeyAMHPTVWBZSYFSS-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.24
Rot. Bonds4

About Pentona

Pentona (PubChem CID 4019) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is (6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound NamePentona
PubChem CID4019
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC Name(6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3
InChIKeyAMHPTVWBZSYFSS-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Olodaterol/tiotropium bromide
CID 5487426
Tiotropium Bromide Monohydrate
CID 11431811
(3H)tiotropium
CID 5487427
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11489418
[(3R)-1-(2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 66591963
[(3R)-1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 66592626
(1R,2S,4R,5S)-7-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium
CID 3086655

Frequently Asked Questions

What is the IUPAC name of Pentona?
The IUPAC name of Pentona (CID 4019) is (6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for Pentona?
The canonical SMILES for Pentona is CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of Pentona?
The InChIKey is AMHPTVWBZSYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3.
What are the key properties of Pentona?
Pentona has a molecular weight of 405.59 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Pentona is sourced from PubChem (CID 4019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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