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

C21H34NO3+ — CID 11873705

IUPAC(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1
InChIInChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/p+1/t13-,14+,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyCSUXALKSMYDBAB-LOMAFBIMSA-O
MW348.51 g/mol
LogP1.83
Rot. Bonds2

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

(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 11873705) has the molecular formula C21H34NO3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID11873705
Molecular FormulaC21H34NO3+
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC Name(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESC[C@@H]1CCC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1
InChIInChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/p+1/t13-,14+,15-,16-,17-,18+,20-,21+/m1/s1
InChIKeyCSUXALKSMYDBAB-LOMAFBIMSA-O
XLogP1.83
TPSA43.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 11873705) is (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is C[C@@H]1CCC[NH+](C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C1.
What is the InChIKey of (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is CSUXALKSMYDBAB-LOMAFBIMSA-O. The full InChI is InChI=1S/C21H33NO3/c1-13-6-5-9-22(11-13)12-15-17-16(24-19(15)23)10-20(3)8-4-7-14(2)21(20)18(17)25-21/h13-18H,4-12H2,1-3H3/p+1/t13-,14+,15-,16-,17-,18+,20-,21+/m1/s1.
What are the key properties of (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
(1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one has a molecular weight of 348.51 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5S,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 11873705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).