[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate

C16H18ClNO5 — CID 101333901

IUPAC[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3cc(Cl)ccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18ClNO5/c1-8(19)21-7-15-16(22-9(2)20)13-6-14(23-15)11-4-3-10(17)5-12(11)18-13/h3-5,13-16,18H,6-7H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyDNSQSTONLUWWKU-FPCVCCKLSA-N
MW339.78 g/mol
LogP2.46
Rot. Bonds3

About [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate

[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate (PubChem CID 101333901) has the molecular formula C16H18ClNO5 and a molecular weight of 339.78 g/mol. Its IUPAC name is [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
PubChem CID101333901
Molecular FormulaC16H18ClNO5
Molecular Weight339.78 g/mol
Exact Mass339.09
IUPAC Name[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3cc(Cl)ccc32)[C@@H]1OC(C)=O
InChIInChI=1S/C16H18ClNO5/c1-8(19)21-7-15-16(22-9(2)20)13-6-14(23-15)11-4-3-10(17)5-12(11)18-13/h3-5,13-16,18H,6-7H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyDNSQSTONLUWWKU-FPCVCCKLSA-N
XLogP2.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate with MolForge

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Related Compounds

[(1R,13R,14S,15R)-14-acetyloxy-16-oxa-12-azatetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),3,5,7,9-pentaen-15-yl]methyl acetate
CID 101333904
[(1R,9R,10S,11R)-10-acetyloxy-6-bromo-4-methyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333899
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,6-dichlorobenzimidazol-1-yl)oxolan-2-yl]methyl acetate
CID 10646980
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,4aS,10aS)-3,4-diacetyloxy-8-chloro-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
CID 67808982
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate
CID 135256948

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate?
The IUPAC name of [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate (CID 101333901) is [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate.
What is the SMILES notation for [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate?
The canonical SMILES for [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3cc(Cl)ccc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate?
The InChIKey is DNSQSTONLUWWKU-FPCVCCKLSA-N. The full InChI is InChI=1S/C16H18ClNO5/c1-8(19)21-7-15-16(22-9(2)20)13-6-14(23-15)11-4-3-10(17)5-12(11)18-13/h3-5,13-16,18H,6-7H2,1-2H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate?
[(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate has a molecular weight of 339.78 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S,11R)-10-acetyloxy-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate is sourced from PubChem (CID 101333901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).