1-(oxan-4-yl)-N-[[(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]methyl]methanamine

C22H37NO5 — CID 166099017

IUPAC1-(oxan-4-yl)-N-[[(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]methyl]methanamine
SMILESC[C@H]1[C@@H](CNCC2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H37NO5/c1-14-4-5-18-15(2)19(13-23-12-16-7-10-24-11-8-16)25-20-22(18)17(14)6-9-21(3,26-20)27-28-22/h14-20,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyZZKVQRHWRBUEPJ-KUNJXQGOSA-N
MW395.54 g/mol
LogP3.25
Rot. Bonds4

About 1-(oxan-4-yl)-N-[[(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]methyl]methanamine

1-(oxan-4-yl)-N-[[(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]methyl]methanamine (PubChem CID 166099017) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[[(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]methyl]methanamine.

Molecular Properties

Compound Name1-(oxan-4-yl)-N-[[(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]methyl]methanamine
PubChem CID166099017
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name1-(oxan-4-yl)-N-[[(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]methyl]methanamine
SMILESC[C@H]1[C@@H](CNCC2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H37NO5/c1-14-4-5-18-15(2)19(13-23-12-16-7-10-24-11-8-16)25-20-22(18)17(14)6-9-21(3,26-20)27-28-22/h14-20,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyZZKVQRHWRBUEPJ-KUNJXQGOSA-N
XLogP3.25
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(oxan-4-yl)-N-[[(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]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[[(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]methyl]methanamine?
The IUPAC name of 1-(oxan-4-yl)-N-[[(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]methyl]methanamine (CID 166099017) is 1-(oxan-4-yl)-N-[[(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]methyl]methanamine.
What is the SMILES notation for 1-(oxan-4-yl)-N-[[(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]methyl]methanamine?
The canonical SMILES for 1-(oxan-4-yl)-N-[[(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]methyl]methanamine is C[C@H]1[C@@H](CNCC2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-(oxan-4-yl)-N-[[(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]methyl]methanamine?
The InChIKey is ZZKVQRHWRBUEPJ-KUNJXQGOSA-N. The full InChI is InChI=1S/C22H37NO5/c1-14-4-5-18-15(2)19(13-23-12-16-7-10-24-11-8-16)25-20-22(18)17(14)6-9-21(3,26-20)27-28-22/h14-20,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of 1-(oxan-4-yl)-N-[[(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]methyl]methanamine?
1-(oxan-4-yl)-N-[[(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]methyl]methanamine has a molecular weight of 395.54 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-N-[[(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]methyl]methanamine is sourced from PubChem (CID 166099017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).