(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C22H36NO3+ — CID 11873177

IUPAC(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC(C)(C)C4)[C@H]3[C@H]3O[C@@]312
InChIInChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/p+1/t14-,15+,16+,17+,18+,21+,22+/m0/s1
InChIKeyAWARIKSVYAKVLG-XETSRNHHSA-O
MW362.53 g/mol
LogP2.22
Rot. Bonds2

About (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 11873177) has the molecular formula C22H36NO3+ and a molecular weight of 362.53 g/mol. Its IUPAC name is (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID11873177
Molecular FormulaC22H36NO3+
Molecular Weight362.53 g/mol
Exact Mass362.27
IUPAC Name(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC(C)(C)C4)[C@H]3[C@H]3O[C@@]312
InChIInChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/p+1/t14-,15+,16+,17+,18+,21+,22+/m0/s1
InChIKeyAWARIKSVYAKVLG-XETSRNHHSA-O
XLogP2.22
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 11873177) is (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCCC(C)(C)C4)[C@H]3[C@H]3O[C@@]312.
What is the InChIKey of (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is AWARIKSVYAKVLG-XETSRNHHSA-O. The full InChI is InChI=1S/C22H35NO3/c1-14-7-5-9-21(4)11-16-17(18-22(14,21)26-18)15(19(24)25-16)12-23-10-6-8-20(2,3)13-23/h14-18H,5-13H2,1-4H3/p+1/t14-,15+,16+,17+,18+,21+,22+/m0/s1.
What are the key properties of (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 362.53 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 11873177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).