(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate

C17H19NO7 — CID 51055985

IUPAC(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)OC2COC1C2OC(C)=O
InChIInChI=1S/C17H19NO7/c1-9(19)18-13-15-14(23-10(2)20)12(8-22-15)24-17(13)25-16(21)11-6-4-3-5-7-11/h3-7,12-15,17H,8H2,1-2H3,(H,18,19)
InChIKeyWRGBDTCZYLHUFA-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.40
Rot. Bonds4

About (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate

(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate (PubChem CID 51055985) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate.

Molecular Properties

Compound Name(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
PubChem CID51055985
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
SMILESCC(=O)NC1C(OC(=O)c2ccccc2)OC2COC1C2OC(C)=O
InChIInChI=1S/C17H19NO7/c1-9(19)18-13-15-14(23-10(2)20)12(8-22-15)24-17(13)25-16(21)11-6-4-3-5-7-11/h3-7,12-15,17H,8H2,1-2H3,(H,18,19)
InChIKeyWRGBDTCZYLHUFA-UHFFFAOYSA-N
XLogP0.40
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10808819
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
[(4aR,6R,7R,8R,8aR)-7-acetamido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 71312726
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(8R,8aR)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 59343782
[(8R,8aS)-7-acetamido-6-benzyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 70877957
[(4aR,6S,7R,8R,8aR)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 70131398
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate?
The IUPAC name of (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate (CID 51055985) is (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate.
What is the SMILES notation for (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate?
The canonical SMILES for (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate is CC(=O)NC1C(OC(=O)c2ccccc2)OC2COC1C2OC(C)=O.
What is the InChIKey of (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate?
The InChIKey is WRGBDTCZYLHUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-9(19)18-13-15-14(23-10(2)20)12(8-22-15)24-17(13)25-16(21)11-6-4-3-5-7-11/h3-7,12-15,17H,8H2,1-2H3,(H,18,19).
What are the key properties of (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate?
(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate has a molecular weight of 349.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate is sourced from PubChem (CID 51055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).