2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid

C29H44N2O9 — CID 10076607

IUPAC2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.NCCCCC(N)C(=O)O
InChIInChI=1S/C23H30O7.C6H14N2O2/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23;7-4-2-1-3-5(8)6(9)10/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25);5H,1-4,7-8H2,(H,9,10)/t13-,14-,17+,18?,20+,21-,22+,23-;/m1./s1
InChIKeyWAUSEHLWLUQFTQ-MKVXBNLMSA-N
MW564.68 g/mol
LogP3.64
Rot. Bonds9

About 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid

2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid (PubChem CID 10076607) has the molecular formula C29H44N2O9 and a molecular weight of 564.68 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
PubChem CID10076607
Molecular FormulaC29H44N2O9
Molecular Weight564.68 g/mol
Exact Mass564.30
IUPAC Name2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.NCCCCC(N)C(=O)O
InChIInChI=1S/C23H30O7.C6H14N2O2/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23;7-4-2-1-3-5(8)6(9)10/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25);5H,1-4,7-8H2,(H,9,10)/t13-,14-,17+,18?,20+,21-,22+,23-;/m1./s1
InChIKeyWAUSEHLWLUQFTQ-MKVXBNLMSA-N
XLogP3.64
TPSA172.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

4-[(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl)oxymethyl]benzoic acid
CID 539547
4-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 54374487
N-(4-aminobutyl)-4-[[(1S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzamide
CID 24884723
methyl 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoate
CID 11112857
5-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]furan-2-carboxylic acid
CID 176697368
(2R)-2-[(1R,4R)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]propanoic acid;4-[[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid
CID 157269217
(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(4-methylphenyl)methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121356288
1-[[4-[[(1R,4S,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methyl]piperidine
CID 10600486
[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]phenyl]methanol
CID 10949484
oxalic acid;2-[[(4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 175689253
5-[[(1S,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]pyridine-2-carbohydrazide
CID 58983355
2-methoxy-4-[3-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl]benzoic acid
CID 176697257

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?
The IUPAC name of 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid (CID 10076607) is 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?
The canonical SMILES for 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid is C[C@@H]1CCC2[C@@H](C)[C@@H](OCc3ccc(C(=O)O)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?
The InChIKey is WAUSEHLWLUQFTQ-MKVXBNLMSA-N. The full InChI is InChI=1S/C23H30O7.C6H14N2O2/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23;7-4-2-1-3-5(8)6(9)10/h5-8,13-14,17-18,20-21H,4,9-12H2,1-3H3,(H,24,25);5H,1-4,7-8H2,(H,9,10)/t13-,14-,17+,18?,20+,21-,22+,23-;/m1./s1.
What are the key properties of 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid?
2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid has a molecular weight of 564.68 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 10076607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).