[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate

C17H19NO6S — CID 10808819

IUPAC[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](SC(C)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H19NO6S/c1-9(19)18-13-14(24-16(21)11-6-4-3-5-7-11)15(25-10(2)20)12-8-22-17(13)23-12/h3-7,12-15,17H,8H2,1-2H3,(H,18,19)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyFNBZEZMHLWYWNR-DRXUAVOGSA-N
MW365.41 g/mol
LogP1.12
Rot. Bonds4

About [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate

[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 10808819) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID10808819
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](SC(C)=O)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H19NO6S/c1-9(19)18-13-14(24-16(21)11-6-4-3-5-7-11)15(25-10(2)20)12-8-22-17(13)23-12/h3-7,12-15,17H,8H2,1-2H3,(H,18,19)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyFNBZEZMHLWYWNR-DRXUAVOGSA-N
XLogP1.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
CID 51055985
[(1R,2S,3R,4R,5R)-2-fluoro-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl] benzoate
CID 134934609
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
S-[(4aR,6R,7S,8S,8aR)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ethanethioate
CID 51055972
[(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
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dibenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 14393274
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (CID 10808819) is [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](SC(C)=O)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is FNBZEZMHLWYWNR-DRXUAVOGSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-9(19)18-13-14(24-16(21)11-6-4-3-5-7-11)15(25-10(2)20)12-8-22-17(13)23-12/h3-7,12-15,17H,8H2,1-2H3,(H,18,19)/t12-,13-,14-,15-,17-/m1/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 365.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 10808819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).