[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate

C13H17NO7 — CID 23246021

IUPAC[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@H]12
InChIInChI=1S/C13H17NO7/c1-5(15)17-9-10(16)14-4-6-7(19-11(9)14)8-12(18-6)21-13(2,3)20-8/h6-9,11-12H,4H2,1-3H3/t6-,7+,8-,9-,11-,12-/m1/s1
InChIKeyWKRGAIUCYXGGEX-PWWDDMIZSA-N
MW299.28 g/mol
LogP-0.64
Rot. Bonds1

About [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate

[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate (PubChem CID 23246021) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate
PubChem CID23246021
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@H]12
InChIInChI=1S/C13H17NO7/c1-5(15)17-9-10(16)14-4-6-7(19-11(9)14)8-12(18-6)21-13(2,3)20-8/h6-9,11-12H,4H2,1-3H3/t6-,7+,8-,9-,11-,12-/m1/s1
InChIKeyWKRGAIUCYXGGEX-PWWDDMIZSA-N
XLogP-0.64
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate with MolForge

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Related Compounds

(1S,2R,6R,8R,12R,13S)-4,4,12-trimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecane-11-thione
CID 11065551
(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one
CID 15427979
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
[(3aR,4aR,7R,8R,8aR,8bR)-8-acetyl-2,2-dimethyl-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl] acetate
CID 10357316
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(1R,2S,6S,7S,8R,9R)-8-methoxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] acetate
CID 44573194
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
[(3aR,5S,6R,6aR)-5-(2-bromoacetyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51032932

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate?
The IUPAC name of [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate (CID 23246021) is [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate?
The canonical SMILES for [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate is CC(=O)O[C@@H]1C(=O)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@H]12.
What is the InChIKey of [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate?
The InChIKey is WKRGAIUCYXGGEX-PWWDDMIZSA-N. The full InChI is InChI=1S/C13H17NO7/c1-5(15)17-9-10(16)14-4-6-7(19-11(9)14)8-12(18-6)21-13(2,3)20-8/h6-9,11-12H,4H2,1-3H3/t6-,7+,8-,9-,11-,12-/m1/s1.
What are the key properties of [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate?
[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate has a molecular weight of 299.28 g/mol, XLogP of -0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate is sourced from PubChem (CID 23246021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).