methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate

C11H17BrO5 — CID 167624729

IUPACmethyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H17BrO5/c1-5-6(2)9(11(14)15-4)17-10(12)8(5)16-7(3)13/h5-6,8-10H,1-4H3/t5-,6-,8+,9-,10?/m0/s1
InChIKeyAJLCRETVKWAXIG-DKURUWEKSA-N
MW309.16 g/mol
LogP1.48
Rot. Bonds2

About methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate

methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate (PubChem CID 167624729) has the molecular formula C11H17BrO5 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
PubChem CID167624729
Molecular FormulaC11H17BrO5
Molecular Weight309.16 g/mol
Exact Mass308.03
IUPAC Namemethyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C11H17BrO5/c1-5-6(2)9(11(14)15-4)17-10(12)8(5)16-7(3)13/h5-6,8-10H,1-4H3/t5-,6-,8+,9-,10?/m0/s1
InChIKeyAJLCRETVKWAXIG-DKURUWEKSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
methyl (4S)-5-acetyloxy-6-hydroxy-3,4-dimethyloxane-2-carboxylate
CID 170206334
[(2R,3S,4R,5R,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate
CID 165082447
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl (3R,4S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 58510006
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
CID 174083964
CID 174083964
methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 11466587
methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 154776188

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate (CID 167624729) is methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate is COC(=O)[C@H]1OC(Br)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?
The InChIKey is AJLCRETVKWAXIG-DKURUWEKSA-N. The full InChI is InChI=1S/C11H17BrO5/c1-5-6(2)9(11(14)15-4)17-10(12)8(5)16-7(3)13/h5-6,8-10H,1-4H3/t5-,6-,8+,9-,10?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate?
methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate is sourced from PubChem (CID 167624729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).