(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C19H25NO4S — CID 118718557

IUPAC(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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(c3cccs3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C19H25NO4S/c1-11-6-7-14-12(2)16(21)20(15-5-4-10-25-15)17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,17H,6-9H2,1-3H3/t11-,12-,13+,14+,17-,18-,19-/m1/s1
InChIKeyPJBPRSMZQDWWIQ-CDRIZAFTSA-N
MW363.48 g/mol
LogP3.95
Rot. Bonds1

About (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 118718557) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID118718557
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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(c3cccs3)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C19H25NO4S/c1-11-6-7-14-12(2)16(21)20(15-5-4-10-25-15)17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,17H,6-9H2,1-3H3/t11-,12-,13+,14+,17-,18-,19-/m1/s1
InChIKeyPJBPRSMZQDWWIQ-CDRIZAFTSA-N
XLogP3.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 118718557) is (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-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(c3cccs3)[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-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is PJBPRSMZQDWWIQ-CDRIZAFTSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-11-6-7-14-12(2)16(21)20(15-5-4-10-25-15)17-19(14)13(11)8-9-18(3,22-17)23-24-19/h4-5,10-14,17H,6-9H2,1-3H3/t11-,12-,13+,14+,17-,18-,19-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-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-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 363.48 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11-thiophen-2-yl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 118718557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).