[(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

C17H20BrNO5 — CID 101333899

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c(Br)cc(C)cc32)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20BrNO5/c1-8-4-11-14-6-13(19-16(11)12(18)5-8)17(23-10(3)21)15(24-14)7-22-9(2)20/h4-5,13-15,17,19H,6-7H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyAXCRIHDNLLMNJK-ANQUJSFKSA-N
MW398.25 g/mol
LogP2.88
Rot. Bonds3

About [(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

[(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 (PubChem CID 101333899) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101333899
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c(Br)cc(C)cc32)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20BrNO5/c1-8-4-11-14-6-13(19-16(11)12(18)5-8)17(23-10(3)21)15(24-14)7-22-9(2)20/h4-5,13-15,17,19H,6-7H2,1-3H3/t13-,14-,15-,17+/m1/s1
InChIKeyAXCRIHDNLLMNJK-ANQUJSFKSA-N
XLogP2.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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-5-chloro-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate
CID 101333901
[(2R,3S,5R)-3-acetyloxy-5-(6-methyl-2-oxo-4-sulfanylidene-1H-quinazolin-8-yl)oxolan-2-yl]methyl acetate
CID 11463484
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-bromo-2,5-dimethoxyphenyl)oxan-2-yl]methyl acetate
CID 139796412
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diethoxy-5-methylphenyl)oxan-2-yl]methyl acetate
CID 58786117
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2,4,6-trimethylbenzoate
CID 45050579
[(3R,6R)-3,5-diacetyloxy-6-(3-bromo-4-fluorophenyl)sulfanyl-4-methyloxan-2-yl]methyl acetate
CID 145128855
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H]2C[C@@H](Nc3c(Br)cc(C)cc32)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is AXCRIHDNLLMNJK-ANQUJSFKSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-8-4-11-14-6-13(19-16(11)12(18)5-8)17(23-10(3)21)15(24-14)7-22-9(2)20/h4-5,13-15,17,19H,6-7H2,1-3H3/t13-,14-,15-,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 398.25 g/mol, XLogP of 2.88, 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-6-bromo-4-methyl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-yl]methyl acetate is sourced from PubChem (CID 101333899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).