[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate

C12H16BrIO7 — CID 540675

IUPAC[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(Br)OC(CI)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16BrIO7/c1-5(15)18-9-8(4-14)21-12(13)11(20-7(3)17)10(9)19-6(2)16/h8-12H,4H2,1-3H3
InChIKeyBWIUQMQZKOKROE-UHFFFAOYSA-N
MW479.06 g/mol
LogP1.34
Rot. Bonds4

About [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate

[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate (PubChem CID 540675) has the molecular formula C12H16BrIO7 and a molecular weight of 479.06 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
PubChem CID540675
Molecular FormulaC12H16BrIO7
Molecular Weight479.06 g/mol
Exact Mass477.91
IUPAC Name[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate
SMILESCC(=O)OC1C(Br)OC(CI)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H16BrIO7/c1-5(15)18-9-8(4-14)21-12(13)11(20-7(3)17)10(9)19-6(2)16/h8-12H,4H2,1-3H3
InChIKeyBWIUQMQZKOKROE-UHFFFAOYSA-N
XLogP1.34
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.06
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291
[(2R,3R,4R)-3,4-diacetyloxy-5-bromooxolan-2-yl]methyl acetate
CID 10903894
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
CID 87432565
[(3R,4S,5S,6R)-3-acetyloxy-2-bromo-6-ethyl-5-methyloxan-4-yl] acetate
CID 157456207
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate
CID 176726423
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[acetyloxy(dideuterio)methyl]-6-bromo-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[acetyloxy(dideuterio)methyl]oxan-2-yl]oxyoxan-4-yl] acetate
CID 18608306
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
methyl (2S)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
CID 129175447

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate (CID 540675) is [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate is CC(=O)OC1C(Br)OC(CI)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate?
The InChIKey is BWIUQMQZKOKROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIO7/c1-5(15)18-9-8(4-14)21-12(13)11(20-7(3)17)10(9)19-6(2)16/h8-12H,4H2,1-3H3.
What are the key properties of [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate?
[4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate has a molecular weight of 479.06 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-bromo-2-(iodomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 540675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).