[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

C10H13BrO6 — CID 102355479

IUPAC[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2O[C@H]1[C@@H](Br)[C@H]2O
InChIInChI=1S/C10H13BrO6/c1-3(12)15-9-7-5(11)6(14)8(17-7)10(9)16-4(2)13/h5-10,14H,1-2H3/t5-,6+,7-,8+,9-,10+/m0/s1
InChIKeyUYFDYZRMNRUFDS-AZVNGCGHSA-N
MW309.11 g/mol
LogP-0.24
Rot. Bonds2

About [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (PubChem CID 102355479) has the molecular formula C10H13BrO6 and a molecular weight of 309.11 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
PubChem CID102355479
Molecular FormulaC10H13BrO6
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2O[C@H]1[C@@H](Br)[C@H]2O
InChIInChI=1S/C10H13BrO6/c1-3(12)15-9-7-5(11)6(14)8(17-7)10(9)16-4(2)13/h5-10,14H,1-2H3/t5-,6+,7-,8+,9-,10+/m0/s1
InChIKeyUYFDYZRMNRUFDS-AZVNGCGHSA-N
XLogP-0.24
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-3-acetyloxy-2-bromo-5-hydroxy-6-methyloxan-4-yl] acetate
CID 174063969
[(2S,3S)-3-hydroxy-7-oxabicyclo[2.2.1]hept-5-en-2-yl] acetate
CID 134856342
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
[(2S,3S,4S,5S)-4-acetyloxy-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 167555032
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
[(2R,3R,4S,5S,6S)-4-acetyloxy-5-bromo-6-fluoro-2-methyloxan-3-yl] acetate
CID 101034415
[(2S,3S,4S,5R)-4-acetyloxy-5,6-dihydroxy-2-methyloxan-3-yl] acetate
CID 141213702
(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 89224726
[(2S,4S,5R)-5-hydroxy-2,4,6-trimethyloxan-3-yl] acetate
CID 167580238
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The IUPAC name of [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (CID 102355479) is [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H]2O[C@H]1[C@@H](Br)[C@H]2O.
What is the InChIKey of [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The InChIKey is UYFDYZRMNRUFDS-AZVNGCGHSA-N. The full InChI is InChI=1S/C10H13BrO6/c1-3(12)15-9-7-5(11)6(14)8(17-7)10(9)16-4(2)13/h5-10,14H,1-2H3/t5-,6+,7-,8+,9-,10+/m0/s1.
What are the key properties of [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate has a molecular weight of 309.11 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is sourced from PubChem (CID 102355479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).