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

C22H20O8 — CID 101241843

IUPAC[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C22H20O8/c1-13(23)27-17-16-12-26-22(28-16)19(30-21(25)15-10-6-3-7-11-15)18(17)29-20(24)14-8-4-2-5-9-14/h2-11,16-19,22H,12H2,1H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyYAFDEXLCZSRFBH-NFSXTHTRSA-N
MW412.39 g/mol
LogP2.12
Rot. Bonds5

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

[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (PubChem CID 101241843) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
PubChem CID101241843
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C22H20O8/c1-13(23)27-17-16-12-26-22(28-16)19(30-21(25)15-10-6-3-7-11-15)18(17)29-20(24)14-8-4-2-5-9-14/h2-11,16-19,22H,12H2,1H3/t16-,17-,18+,19-,22-/m1/s1
InChIKeyYAFDEXLCZSRFBH-NFSXTHTRSA-N
XLogP2.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
(2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) benzoate
CID 569399
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(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
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(1R,2S,3R,4R,5R)-4-acetamido-2-acetylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10808819
(4-acetamido-8-acetyloxy-2,6-dioxabicyclo[3.2.1]octan-3-yl) benzoate
CID 51055985
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
[(1S,2S,3S,4R,5S,7R)-7-acetyloxy-3,4-dibenzoyloxy-8-oxa-6-thiabicyclo[3.2.1]octan-2-yl] benzoate
CID 101063861
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The IUPAC name of [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate (CID 101241843) is [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The canonical SMILES for [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
The InChIKey is YAFDEXLCZSRFBH-NFSXTHTRSA-N. The full InChI is InChI=1S/C22H20O8/c1-13(23)27-17-16-12-26-22(28-16)19(30-21(25)15-10-6-3-7-11-15)18(17)29-20(24)14-8-4-2-5-9-14/h2-11,16-19,22H,12H2,1H3/t16-,17-,18+,19-,22-/m1/s1.
What are the key properties of [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate?
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate has a molecular weight of 412.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate is sourced from PubChem (CID 101241843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).