[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate

C14H18BrClO9 — CID 87432565

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Br)O[C@H](COC(=O)CCl)[C@H]1OC(C)=O
InChIInChI=1S/C14H18BrClO9/c1-6(17)22-11-9(5-21-10(20)4-16)25-14(15)13(24-8(3)19)12(11)23-7(2)18/h9,11-14H,4-5H2,1-3H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyAFBSNHSAJCUHMQ-RGCYKPLRSA-N
MW445.65 g/mol
LogP0.68
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate (PubChem CID 87432565) has the molecular formula C14H18BrClO9 and a molecular weight of 445.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
PubChem CID87432565
Molecular FormulaC14H18BrClO9
Molecular Weight445.65 g/mol
Exact Mass443.98
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Br)O[C@H](COC(=O)CCl)[C@H]1OC(C)=O
InChIInChI=1S/C14H18BrClO9/c1-6(17)22-11-9(5-21-10(20)4-16)25-14(15)13(24-8(3)19)12(11)23-7(2)18/h9,11-14H,4-5H2,1-3H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyAFBSNHSAJCUHMQ-RGCYKPLRSA-N
XLogP0.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 50.68
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 [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
CID 540675
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-5,6-dibromooxan-2-yl]methyl acetate
CID 11026413
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
CID 89198404
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3-acetyloxy-6-bromo-4-fluoro-5-methyloxan-2-yl)methyl acetate
CID 58981665
[(2R,3S,4S,5S,6R)-4-acetamido-3,5-diacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 54215769
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate (CID 87432565) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](Br)O[C@H](COC(=O)CCl)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate?
The InChIKey is AFBSNHSAJCUHMQ-RGCYKPLRSA-N. The full InChI is InChI=1S/C14H18BrClO9/c1-6(17)22-11-9(5-21-10(20)4-16)25-14(15)13(24-8(3)19)12(11)23-7(2)18/h9,11-14H,4-5H2,1-3H3/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate has a molecular weight of 445.65 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 87432565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).