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

C19H31NO9 — CID 175689253

IUPACoxalic 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
SMILESC[C@H]1[C@@H](OCCN)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO5.C2H2O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;3-1(4)2(5)6/h10-15H,4-9,18H2,1-3H3;(H,3,4)(H,5,6)/t10-,11-,12+,13+,14+,15-,16?,17-;/m1./s1
InChIKeyCIKUOKKWYDQNML-CVEKQFICSA-N
MW417.46 g/mol
LogP1.33
Rot. Bonds3

About 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

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 (PubChem CID 175689253) has the molecular formula C19H31NO9 and a molecular weight of 417.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoxalic 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
PubChem CID175689253
Molecular FormulaC19H31NO9
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Nameoxalic 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
SMILESC[C@H]1[C@@H](OCCN)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O
InChIInChI=1S/C17H29NO5.C2H2O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;3-1(4)2(5)6/h10-15H,4-9,18H2,1-3H3;(H,3,4)(H,5,6)/t10-,11-,12+,13+,14+,15-,16?,17-;/m1./s1
InChIKeyCIKUOKKWYDQNML-CVEKQFICSA-N
XLogP1.33
TPSA146.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[[(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]oxy]ethanol
CID 123201928
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
(2R)-2-methyl-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]propanoic acid
CID 14563722
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
ethyl 2-[[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]acetate
CID 140718365
N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 161237893
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
N-methyl-2-[[(1S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 58206186
2-morpholin-4-yl-N-[2-[[(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]ethyl]ethanamine;oxalic acid
CID 70694716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](OCCN)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.O=C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is CIKUOKKWYDQNML-CVEKQFICSA-N. The full InChI is InChI=1S/C17H29NO5.C2H2O4/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17;3-1(4)2(5)6/h10-15H,4-9,18H2,1-3H3;(H,3,4)(H,5,6)/t10-,11-,12+,13+,14+,15-,16?,17-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 417.46 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175689253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).