(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine

C22H31NO4 — CID 176697262

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
SMILESC[C@H]1[C@H](NCc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H31NO4/c1-14-9-10-18-15(2)19(23-13-16-7-5-4-6-8-16)24-20-22(18)17(14)11-12-21(3,25-20)26-27-22/h4-8,14-15,17-20,23H,9-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyUMWUEXHVBQQMHM-KUNJXQGOSA-N
MW373.49 g/mol
LogP3.98
Rot. Bonds3

About (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine

(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine (PubChem CID 176697262) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
PubChem CID176697262
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
SMILESC[C@H]1[C@H](NCc2ccccc2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H31NO4/c1-14-9-10-18-15(2)19(23-13-16-7-5-4-6-8-16)24-20-22(18)17(14)11-12-21(3,25-20)26-27-22/h4-8,14-15,17-20,23H,9-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyUMWUEXHVBQQMHM-KUNJXQGOSA-N
XLogP3.98
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine (CID 176697262) is (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine is C[C@H]1[C@H](NCc2ccccc2)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 (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
The InChIKey is UMWUEXHVBQQMHM-KUNJXQGOSA-N. The full InChI is InChI=1S/C22H31NO4/c1-14-9-10-18-15(2)19(23-13-16-7-5-4-6-8-16)24-20-22(18)17(14)11-12-21(3,25-20)26-27-22/h4-8,14-15,17-20,23H,9-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine?
(1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine has a molecular weight of 373.49 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-N-benzyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine is sourced from PubChem (CID 176697262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).