[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate

C13H19BrO8 — CID 90911922

IUPAC[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H19BrO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9?,10-,11+,12?,13+/m1/s1
InChIKeyJEEGQLMJZGMZSR-DRYUAMBJSA-N
MW383.19 g/mol
LogP0.55
Rot. Bonds5

About [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate

[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate (PubChem CID 90911922) has the molecular formula C13H19BrO8 and a molecular weight of 383.19 g/mol. Its IUPAC name is [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
PubChem CID90911922
Molecular FormulaC13H19BrO8
Molecular Weight383.19 g/mol
Exact Mass382.03
IUPAC Name[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1OC(CBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C13H19BrO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9?,10-,11+,12?,13+/m1/s1
InChIKeyJEEGQLMJZGMZSR-DRYUAMBJSA-N
XLogP0.55
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 50.55
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

[(2S,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(bromomethyl)oxan-3-yl] acetate
CID 11384338
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
(4,5-diacetyloxy-2-ethyl-6-methoxyoxan-3-yl) acetate
CID 54172413
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(2S,3S,4R,5R)-2-(bromomethyl)-4-(2,2-dimethylpropanoyloxy)-5-methoxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 91412129
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[4,5-diacetyloxy-6-methoxy-2-(methylaminomethyl)oxan-3-yl] acetate
CID 147641318
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate (CID 90911922) is [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate is CO[C@H]1OC(CBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate?
The InChIKey is JEEGQLMJZGMZSR-DRYUAMBJSA-N. The full InChI is InChI=1S/C13H19BrO8/c1-6(15)19-10-9(5-14)22-13(18-4)12(21-8(3)17)11(10)20-7(2)16/h9-13H,5H2,1-4H3/t9?,10-,11+,12?,13+/m1/s1.
What are the key properties of [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate?
[(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate has a molecular weight of 383.19 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-4,5-diacetyloxy-2-(bromomethyl)-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 90911922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).