(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C16H25NO4 — CID 10494097

IUPAC(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(C)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C16H25NO4/c1-9-5-6-12-10(2)13(18)17(4)14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-12,14H,5-8H2,1-4H3/t9-,10-,11+,12+,14-,15-,16-/m1/s1
InChIKeyZBUIMHHACZPFHD-GYDAVGPASA-N
MW295.38 g/mol
LogP2.31
Rot. Bonds

About (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10494097) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10494097
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(C)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C16H25NO4/c1-9-5-6-12-10(2)13(18)17(4)14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-12,14H,5-8H2,1-4H3/t9-,10-,11+,12+,14-,15-,16-/m1/s1
InChIKeyZBUIMHHACZPFHD-GYDAVGPASA-N
XLogP2.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10494097) is (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(C)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is ZBUIMHHACZPFHD-GYDAVGPASA-N. The full InChI is InChI=1S/C16H25NO4/c1-9-5-6-12-10(2)13(18)17(4)14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-12,14H,5-8H2,1-4H3/t9-,10-,11+,12+,14-,15-,16-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 295.38 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13R)-1,5,9,11-tetramethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10494097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).