1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone

C13H17NO4 — CID 102119234

IUPAC1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
SMILESCC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14
InChIInChI=1S/C13H17NO4/c1-5(15)14-10-6-4-7-9-8(6)12(2,16-10)18-13(9,3)17-11(7)14/h6-11H,4H2,1-3H3
InChIKeyMZQAUCUBLLJUGY-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.89
Rot. Bonds

About 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone

1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone (PubChem CID 102119234) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone.

Molecular Properties

Compound Name1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
PubChem CID102119234
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
SMILESCC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14
InChIInChI=1S/C13H17NO4/c1-5(15)14-10-6-4-7-9-8(6)12(2,16-10)18-13(9,3)17-11(7)14/h6-11H,4H2,1-3H3
InChIKeyMZQAUCUBLLJUGY-UHFFFAOYSA-N
XLogP0.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235
(4R,10S)-9-acetyl-10-hydroxy-4,6-dimethyl-5,7-dioxa-9-azatetracyclo[6.4.0.02,6.03,11]dodecane-4-carbonitrile
CID 102119240
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
1-[(4S)-2,4,5,5-tetramethyl-1,3-oxazolidin-3-yl]ethanone
CID 58307516
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 13221036
(1S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethyl-2,4-dioxabicyclo[3.1.1]heptan-1-ol
CID 98549014
(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
CID 101057066
(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
CID 58816824

Frequently Asked Questions

What is the IUPAC name of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone?
The IUPAC name of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone (CID 102119234) is 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone.
What is the SMILES notation for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone?
The canonical SMILES for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone is CC(=O)N1C2OC3(C)OC4(C)OC1C1CC2C3C14.
What is the InChIKey of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone?
The InChIKey is MZQAUCUBLLJUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5(15)14-10-6-4-7-9-8(6)12(2,16-10)18-13(9,3)17-11(7)14/h6-11H,4H2,1-3H3.
What are the key properties of 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone?
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone has a molecular weight of 251.28 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone is sourced from PubChem (CID 102119234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).