1-methyl-3-[[(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]-2H-imidazole

C20H32N2O5 — CID 164831411

IUPAC1-methyl-3-[[(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]-2H-imidazole
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCN3C=CN(C)C3)O[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C20H32N2O5/c1-13-5-6-16-14(2)17(23-12-22-10-9-21(4)11-22)24-18-20(16)15(13)7-8-19(3,25-18)26-27-20/h9-10,13-18H,5-8,11-12H2,1-4H3/t13-,14-,15?,16?,17+,18-,19?,20-/m1/s1
InChIKeyQEYXAXLMHJPSFU-YRVMARHSSA-N
MW380.49 g/mol
LogP2.84
Rot. Bonds3

About 1-methyl-3-[[(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]-2H-imidazole

1-methyl-3-[[(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]-2H-imidazole (PubChem CID 164831411) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-methyl-3-[[(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]-2H-imidazole.

Molecular Properties

Compound Name1-methyl-3-[[(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]-2H-imidazole
PubChem CID164831411
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name1-methyl-3-[[(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]-2H-imidazole
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCN3C=CN(C)C3)O[C@@H]3OC4(C)CCC1[C@@]23OO4
InChIInChI=1S/C20H32N2O5/c1-13-5-6-16-14(2)17(23-12-22-10-9-21(4)11-22)24-18-20(16)15(13)7-8-19(3,25-18)26-27-20/h9-10,13-18H,5-8,11-12H2,1-4H3/t13-,14-,15?,16?,17+,18-,19?,20-/m1/s1
InChIKeyQEYXAXLMHJPSFU-YRVMARHSSA-N
XLogP2.84
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[[(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]-2H-imidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(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]-2H-imidazole?
The IUPAC name of 1-methyl-3-[[(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]-2H-imidazole (CID 164831411) is 1-methyl-3-[[(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]-2H-imidazole.
What is the SMILES notation for 1-methyl-3-[[(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]-2H-imidazole?
The canonical SMILES for 1-methyl-3-[[(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]-2H-imidazole is C[C@@H]1CCC2[C@@H](C)[C@@H](OCN3C=CN(C)C3)O[C@@H]3OC4(C)CCC1[C@@]23OO4.
What is the InChIKey of 1-methyl-3-[[(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]-2H-imidazole?
The InChIKey is QEYXAXLMHJPSFU-YRVMARHSSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-13-5-6-16-14(2)17(23-12-22-10-9-21(4)11-22)24-18-20(16)15(13)7-8-19(3,25-18)26-27-20/h9-10,13-18H,5-8,11-12H2,1-4H3/t13-,14-,15?,16?,17+,18-,19?,20-/m1/s1.
What are the key properties of 1-methyl-3-[[(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]-2H-imidazole?
1-methyl-3-[[(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]-2H-imidazole has a molecular weight of 380.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(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]-2H-imidazole is sourced from PubChem (CID 164831411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).