methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate

C13H17BrO9 — CID 134870060

IUPACmethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
SMILESCOC(=O)[C@]1(Br)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17BrO9/c1-6(15)21-9-5-20-13(14,12(18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-11H,5H2,1-4H3/t9-,10-,11+,13-/m1/s1
InChIKeyRYHYAQTZQVNKCN-HNCHTBHHSA-N
MW397.17 g/mol
LogP0.08
Rot. Bonds4

About methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate

methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate (PubChem CID 134870060) has the molecular formula C13H17BrO9 and a molecular weight of 397.17 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
PubChem CID134870060
Molecular FormulaC13H17BrO9
Molecular Weight397.17 g/mol
Exact Mass396.01
IUPAC Namemethyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
SMILESCOC(=O)[C@]1(Br)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17BrO9/c1-6(15)21-9-5-20-13(14,12(18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-11H,5H2,1-4H3/t9-,10-,11+,13-/m1/s1
InChIKeyRYHYAQTZQVNKCN-HNCHTBHHSA-N
XLogP0.08
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 50.08
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,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate (CID 134870060) is methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate is COC(=O)[C@]1(Br)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate?
The InChIKey is RYHYAQTZQVNKCN-HNCHTBHHSA-N. The full InChI is InChI=1S/C13H17BrO9/c1-6(15)21-9-5-20-13(14,12(18)19-4)11(23-8(3)17)10(9)22-7(2)16/h9-11H,5H2,1-4H3/t9-,10-,11+,13-/m1/s1.
What are the key properties of methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate?
methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate has a molecular weight of 397.17 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate is sourced from PubChem (CID 134870060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).