[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate

C14H19BrO9 — CID 88773161

IUPAC[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@@](O)(C(Br)C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19BrO9/c1-6(16)12(15)14(20)13(24-9(4)19)11(23-8(3)18)10(5-21-14)22-7(2)17/h10-13,20H,5H2,1-4H3/t10-,11-,12?,13+,14+/m1/s1
InChIKeyGNQNPHNPXQSZCF-BTGGXNPVSA-N
MW411.20 g/mol
LogP-0.15
Rot. Bonds5

About [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate

[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate (PubChem CID 88773161) has the molecular formula C14H19BrO9 and a molecular weight of 411.20 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
PubChem CID88773161
Molecular FormulaC14H19BrO9
Molecular Weight411.20 g/mol
Exact Mass410.02
IUPAC Name[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@@](O)(C(Br)C(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H19BrO9/c1-6(16)12(15)14(20)13(24-9(4)19)11(23-8(3)18)10(5-21-14)22-7(2)17/h10-13,20H,5H2,1-4H3/t10-,11-,12?,13+,14+/m1/s1
InChIKeyGNQNPHNPXQSZCF-BTGGXNPVSA-N
XLogP-0.15
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 5-0.15
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'}

Analyze [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S,4R,5R)-3,4,5-triacetyloxy-2-bromooxane-2-carboxylate
CID 134870060
[(3S,4R,5R)-3,4,5-triacetyloxy-2-hydroxyoxan-2-yl]methyl acetate
CID 91082110
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-cyano-6-fluorooxan-3-yl] acetate
CID 100916550
[(3R,4R,5S,6R)-6-acetamido-4,5-diacetyloxy-6-cyanooxan-3-yl] acetate
CID 100964098
methyl (4R,5R)-3,4,5-triacetyloxy-2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]oxane-2-carboxylate
CID 177418404
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-bromo-6-hydroxy-2-methyloxan-3-yl] acetate
CID 69341993
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3R,4S,5S)-4-acetyloxy-5-methoxyoxan-3-yl] acetate
CID 6428305

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate (CID 88773161) is [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CO[C@@](O)(C(Br)C(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate?
The InChIKey is GNQNPHNPXQSZCF-BTGGXNPVSA-N. The full InChI is InChI=1S/C14H19BrO9/c1-6(16)12(15)14(20)13(24-9(4)19)11(23-8(3)18)10(5-21-14)22-7(2)17/h10-13,20H,5H2,1-4H3/t10-,11-,12?,13+,14+/m1/s1.
What are the key properties of [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate?
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate has a molecular weight of 411.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-4,5-diacetyloxy-6-(1-bromo-2-oxopropyl)-6-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 88773161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).