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

C21H27NO4 — CID 10737048

IUPAC(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(Cc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H27NO4/c1-14-8-9-16-12-18(23)22(13-15-6-4-3-5-7-15)19-21(16)17(14)10-11-20(2,24-19)25-26-21/h3-7,14,16-17,19H,8-13H2,1-2H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyUPDJPXJSQCFMLW-CQAWWZBVSA-N
MW357.45 g/mol
LogP3.63
Rot. Bonds2

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

(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 10737048) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID10737048
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@H]2CC(=O)N(Cc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C21H27NO4/c1-14-8-9-16-12-18(23)22(13-15-6-4-3-5-7-15)19-21(16)17(14)10-11-20(2,24-19)25-26-21/h3-7,14,16-17,19H,8-13H2,1-2H3/t14-,16+,17+,19-,20-,21+/m1/s1
InChIKeyUPDJPXJSQCFMLW-CQAWWZBVSA-N
XLogP3.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-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,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 10737048) is (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-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,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@H]2CC(=O)N(Cc3ccccc3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is UPDJPXJSQCFMLW-CQAWWZBVSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14-8-9-16-12-18(23)22(13-15-6-4-3-5-7-15)19-21(16)17(14)10-11-20(2,24-19)25-26-21/h3-7,14,16-17,19H,8-13H2,1-2H3/t14-,16+,17+,19-,20-,21+/m1/s1.
What are the key properties of (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 357.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,12R,13S)-11-benzyl-1,5-dimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 10737048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).