[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate

C14H21NO6 — CID 167524351

IUPAC[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2CCC(=O)N[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H21NO6/c1-7(16)18-6-9-12-13(21-14(2,3)20-12)11-8(19-9)4-5-10(17)15-11/h8-9,11-13H,4-6H2,1-3H3,(H,15,17)/t8-,9+,11+,12-,13+/m0/s1
InChIKeyJQKWBYLUYRNJFL-NELYUFSOSA-N
MW299.32 g/mol
LogP0.12
Rot. Bonds2

About [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate

[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate (PubChem CID 167524351) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate
PubChem CID167524351
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H]2CCC(=O)N[C@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H21NO6/c1-7(16)18-6-9-12-13(21-14(2,3)20-12)11-8(19-9)4-5-10(17)15-11/h8-9,11-13H,4-6H2,1-3H3,(H,15,17)/t8-,9+,11+,12-,13+/m0/s1
InChIKeyJQKWBYLUYRNJFL-NELYUFSOSA-N
XLogP0.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate with MolForge

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Related Compounds

[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
CID 122391857
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
[(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
[(3aS,6aR)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 177364849
[(3aS,4R,6S,7R,7aS)-7-acetyloxy-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 163339385
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(2R,3R,4R,4aS,8aR)-3,4-diacetyloxy-6-oxo-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]methyl acetate
CID 132565621
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate?
The IUPAC name of [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate (CID 167524351) is [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate?
The canonical SMILES for [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H]2CCC(=O)N[C@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate?
The InChIKey is JQKWBYLUYRNJFL-NELYUFSOSA-N. The full InChI is InChI=1S/C14H21NO6/c1-7(16)18-6-9-12-13(21-14(2,3)20-12)11-8(19-9)4-5-10(17)15-11/h8-9,11-13H,4-6H2,1-3H3,(H,15,17)/t8-,9+,11+,12-,13+/m0/s1.
What are the key properties of [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate?
[(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate has a molecular weight of 299.32 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R,9S)-4,4-dimethyl-12-oxo-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridecan-7-yl]methyl acetate is sourced from PubChem (CID 167524351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).