(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate

C14H20Br2O8 — CID 27265

IUPAC(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate
SMILESCC(=O)OC(CBr)C(OC(C)=O)C(OC(C)=O)C(CBr)OC(C)=O
InChIInChI=1S/C14H20Br2O8/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h11-14H,5-6H2,1-4H3
InChIKeyUKPLTNPGLVFJHC-UHFFFAOYSA-N
MW476.11 g/mol
LogP1.50
Rot. Bonds9

About (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate

(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate (PubChem CID 27265) has the molecular formula C14H20Br2O8 and a molecular weight of 476.11 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate
PubChem CID27265
Molecular FormulaC14H20Br2O8
Molecular Weight476.11 g/mol
Exact Mass473.95
IUPAC Name(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate
SMILESCC(=O)OC(CBr)C(OC(C)=O)C(OC(C)=O)C(CBr)OC(C)=O
InChIInChI=1S/C14H20Br2O8/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h11-14H,5-6H2,1-4H3
InChIKeyUKPLTNPGLVFJHC-UHFFFAOYSA-N
XLogP1.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.11
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

alpha-D-Glucopyranosyl bromide, tetraacetate
CID 101776
Tri-O-acetyl-beta-D-arabinosylbromide
CID 11078288
alpha-D-Galactopyranosyl bromide, tetraacetate
CID 102932
beta-L-Arabinopyranosyl bromide, triacetate
CID 640120
alpha-Acetobromogalactose
CID 2734143
alpha-D-Mannopyranosyl bromide, 2,3,4,6-tetraacetate
CID 11069632
2,3,4-Tri-O-acetyl-alpha-D-xylopyranosyl bromide
CID 11013202
Galactitol, 1,6-dibromo-1,6-dideoxy-, 2,3,4,5-tetraacetate
CID 203873
2,3,4-tri-O-acetyl-alpha-L-rhamnopyranosyl bromide
CID 11131940
Acetobromofucose
CID 11473643
Tetra-O-acetyl-D-galactosyl bromide
CID 11675943
2,3,4-tri-O-acetyl-6-deoxy-beta-l-galactopyranosyl bromide
CID 22872258

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate?
The IUPAC name of (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate (CID 27265) is (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate?
The canonical SMILES for (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate is CC(=O)OC(CBr)C(OC(C)=O)C(OC(C)=O)C(CBr)OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate?
The InChIKey is UKPLTNPGLVFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O8/c1-7(17)21-11(5-15)13(23-9(3)19)14(24-10(4)20)12(6-16)22-8(2)18/h11-14H,5-6H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate?
(3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate has a molecular weight of 476.11 g/mol, XLogP of 1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-1,6-dibromohexan-2-yl) acetate is sourced from PubChem (CID 27265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).