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

C22H35BrO9 — CID 154776188

IUPACmethyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(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?/m0/s1
InChIKeyGLAKMLRVJQHZBU-OFBDQPAMSA-N
MW523.42 g/mol
LogP3.15
Rot. Bonds4

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

methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 154776188) has the molecular formula C22H35BrO9 and a molecular weight of 523.42 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
PubChem CID154776188
Molecular FormulaC22H35BrO9
Molecular Weight523.42 g/mol
Exact Mass522.15
IUPAC Namemethyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(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?/m0/s1
InChIKeyGLAKMLRVJQHZBU-OFBDQPAMSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 154776188) is methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1OC(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 (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is GLAKMLRVJQHZBU-OFBDQPAMSA-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?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-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 (2S,3S,4S,5R)-6-bromo-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 154776188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).