[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate

C14H19BrO8S — CID 67706710

IUPAC[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Br)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H19BrO8S/c1-6(16)14(23-9(4)19)10(5-21-7(2)17)24-13(15)11(20)12(14)22-8(3)18/h10-13,20H,5H2,1-4H3/t10-,11+,12+,13-,14+/m0/s1
InChIKeyQUNPDZPAHNBTMA-MQLXINIDSA-N
MW427.27 g/mol
LogP0.57
Rot. Bonds5

About [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate

[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate (PubChem CID 67706710) has the molecular formula C14H19BrO8S and a molecular weight of 427.27 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate
PubChem CID67706710
Molecular FormulaC14H19BrO8S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC Name[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](Br)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O
InChIInChI=1S/C14H19BrO8S/c1-6(16)14(23-9(4)19)10(5-21-7(2)17)24-13(15)11(20)12(14)22-8(3)18/h10-13,20H,5H2,1-4H3/t10-,11+,12+,13-,14+/m0/s1
InChIKeyQUNPDZPAHNBTMA-MQLXINIDSA-N
XLogP0.57
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
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 [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate (CID 67706710) is [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate is CC(=O)OC[C@@H]1S[C@H](Br)[C@H](O)[C@@H](OC(C)=O)[C@@]1(OC(C)=O)C(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate?
The InChIKey is QUNPDZPAHNBTMA-MQLXINIDSA-N. The full InChI is InChI=1S/C14H19BrO8S/c1-6(16)14(23-9(4)19)10(5-21-7(2)17)24-13(15)11(20)12(14)22-8(3)18/h10-13,20H,5H2,1-4H3/t10-,11+,12+,13-,14+/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate?
[(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate has a molecular weight of 427.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-3-acetyl-3,4-diacetyloxy-6-bromo-5-hydroxythian-2-yl]methyl acetate is sourced from PubChem (CID 67706710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).