methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C22H35BrO9 — CID 11466587

IUPACmethyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H35BrO9/c1-20(2,3)17(25)30-11-12(31-18(26)21(4,5)6)14(16(24)28-10)29-15(23)13(11)32-19(27)22(7,8)9/h11-15H,1-10H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyGLAKMLRVJQHZBU-UXXRCYHCSA-N
MW523.42 g/mol
LogP3.15
Rot. Bonds4

About methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 11466587) has the molecular formula C22H35BrO9 and a molecular weight of 523.42 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
PubChem CID11466587
Molecular FormulaC22H35BrO9
Molecular Weight523.42 g/mol
Exact Mass522.15
IUPAC Namemethyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H35BrO9/c1-20(2,3)17(25)30-11-12(31-18(26)21(4,5)6)14(16(24)28-10)29-15(23)13(11)32-19(27)22(7,8)9/h11-15H,1-10H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyGLAKMLRVJQHZBU-UXXRCYHCSA-N
XLogP3.15
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 154776188
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447
methyl (2S,3S,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
CID 11467013
methyl (2S,3S,4S,5R)-5-acetyloxy-6-bromo-3,4-dimethyloxane-2-carboxylate
CID 167624729
[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 91412129
methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
CID 102453469
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 46217610
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
CID 174083964
CID 174083964
[(3S,6R)-6-amino-4,5-bis(2,2-dimethylpropanoyloxy)-2-methyloxan-3-yl] 2,2-dimethylpropanoate
CID 134970767
methyl (2S,3S,4R,5R,6S)-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-(2,2-dimethylpropanoyloxy)-5-hydroxy-3-(4-oxopentanoyloxy)oxane-2-carboxylate
CID 46217494

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 11466587) is methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is GLAKMLRVJQHZBU-UXXRCYHCSA-N. The full InChI is InChI=1S/C22H35BrO9/c1-20(2,3)17(25)30-11-12(31-18(26)21(4,5)6)14(16(24)28-10)29-15(23)13(11)32-19(27)22(7,8)9/h11-15H,1-10H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 523.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5S,6S)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 11466587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).