ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C23H39NO8 — CID 176680069

IUPACethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCC.CC1(C(=O)O)CN(C(=O)O)C1.CC1CCC2[C@@H](C)CO[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C15H24O4.C6H9NO4.C2H6/c1-9-4-5-11-10(2)8-16-13-15(11)12(9)6-7-14(3,17-13)18-19-15;1-6(4(8)9)2-7(3-6)5(10)11;1-2/h9-13H,4-8H2,1-3H3;2-3H2,1H3,(H,8,9)(H,10,11);1-2H3/t9?,10-,11?,12?,13+,14?,15-;;/m0../s1
InChIKeyYREAAWNWLXLHTC-FSSKPJBYSA-N
MW457.56 g/mol
LogP3.97
Rot. Bonds1

About ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 176680069) has the molecular formula C23H39NO8 and a molecular weight of 457.56 g/mol. Its IUPAC name is ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Nameethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID176680069
Molecular FormulaC23H39NO8
Molecular Weight457.56 g/mol
Exact Mass457.27
IUPAC Nameethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESCC.CC1(C(=O)O)CN(C(=O)O)C1.CC1CCC2[C@@H](C)CO[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C15H24O4.C6H9NO4.C2H6/c1-9-4-5-11-10(2)8-16-13-15(11)12(9)6-7-14(3,17-13)18-19-15;1-6(4(8)9)2-7(3-6)5(10)11;1-2/h9-13H,4-8H2,1-3H3;2-3H2,1H3,(H,8,9)(H,10,11);1-2H3/t9?,10-,11?,12?,13+,14?,15-;;/m0../s1
InChIKeyYREAAWNWLXLHTC-FSSKPJBYSA-N
XLogP3.97
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 176680069) is ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is CC.CC1(C(=O)O)CN(C(=O)O)C1.CC1CCC2[C@@H](C)CO[C@@H]3OC4(C)CCC1[C@@]23OO4.
What is the InChIKey of ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is YREAAWNWLXLHTC-FSSKPJBYSA-N. The full InChI is InChI=1S/C15H24O4.C6H9NO4.C2H6/c1-9-4-5-11-10(2)8-16-13-15(11)12(9)6-7-14(3,17-13)18-19-15;1-6(4(8)9)2-7(3-6)5(10)11;1-2/h9-13H,4-8H2,1-3H3;2-3H2,1H3,(H,8,9)(H,10,11);1-2H3/t9?,10-,11?,12?,13+,14?,15-;;/m0../s1.
What are the key properties of ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 457.56 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylazetidine-1,3-dicarboxylic acid;(9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 176680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).