[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane

C12H19BrO7 — CID 166154369

IUPAC[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane
SMILESCC(=O)OC1C[C@@H](Br)OC(C=O)[C@H]1OC(C)=O.COC
InChIInChI=1S/C10H13BrO6.C2H6O/c1-5(13)15-7-3-9(11)17-8(4-12)10(7)16-6(2)14;1-3-2/h4,7-10H,3H2,1-2H3;1-2H3/t7?,8?,9-,10-;/m0./s1
InChIKeyZBNDXBSDUDTFKR-UANYXRBSSA-N
MW355.18 g/mol
LogP0.82
Rot. Bonds3

About [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane

[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane (PubChem CID 166154369) has the molecular formula C12H19BrO7 and a molecular weight of 355.18 g/mol. Its IUPAC name is [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane.

Molecular Properties

Compound Name[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane
PubChem CID166154369
Molecular FormulaC12H19BrO7
Molecular Weight355.18 g/mol
Exact Mass354.03
IUPAC Name[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane
SMILESCC(=O)OC1C[C@@H](Br)OC(C=O)[C@H]1OC(C)=O.COC
InChIInChI=1S/C10H13BrO6.C2H6O/c1-5(13)15-7-3-9(11)17-8(4-12)10(7)16-6(2)14;1-3-2/h4,7-10H,3H2,1-2H3;1-2H3/t7?,8?,9-,10-;/m0./s1
InChIKeyZBNDXBSDUDTFKR-UANYXRBSSA-N
XLogP0.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-3-acetyloxy-6-bromo-2-methyloxan-4-yl] acetate
CID 10891746
[(3S,6R)-4-acetyloxy-6-bromo-3-hydroxyoxan-2-yl]methyl acetate
CID 143328250
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(2S,3S,4S,6R)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 70538899
[(2S,3S,4S,6S)-3-acetyloxy-6-chloro-2-methyloxan-4-yl] acetate
CID 13252618
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S,5S)-4,5-diacetyloxyselenan-3-yl] acetate
CID 11738808
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
methyl (5R)-4,5-diacetyloxy-6-hydroxyoxane-2-carboxylate
CID 129298889
[(2S,3S,4R,5R)-3-acetyloxy-2-formyl-5-hydroxyoxan-4-yl] acetate
CID 134882458
(5-acetyloxy-6-methoxy-2-methyloxan-3-yl) acetate
CID 538720

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane?
The IUPAC name of [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane (CID 166154369) is [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane.
What is the SMILES notation for [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane?
The canonical SMILES for [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane is CC(=O)OC1C[C@@H](Br)OC(C=O)[C@H]1OC(C)=O.COC.
What is the InChIKey of [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane?
The InChIKey is ZBNDXBSDUDTFKR-UANYXRBSSA-N. The full InChI is InChI=1S/C10H13BrO6.C2H6O/c1-5(13)15-7-3-9(11)17-8(4-12)10(7)16-6(2)14;1-3-2/h4,7-10H,3H2,1-2H3;1-2H3/t7?,8?,9-,10-;/m0./s1.
What are the key properties of [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane?
[(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane has a molecular weight of 355.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3-acetyloxy-6-bromo-2-formyloxan-4-yl] acetate;methoxymethane is sourced from PubChem (CID 166154369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).