[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate

C21H24BrClO10 — CID 123668070

IUPAC[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
SMILESCC(=O)OC(C)C1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H24BrClO10/c1-9(28-10(2)24)17-18(29-11(3)25)19(30-12(4)26)20(31-13(5)27)21(33-17)32-16-7-6-14(22)8-15(16)23/h6-9,17-21H,1-5H3
InChIKeyACNJVQHTFHYOLV-UHFFFAOYSA-N
MW551.77 g/mol
LogP2.95
Rot. Bonds7

About [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate

[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate (PubChem CID 123668070) has the molecular formula C21H24BrClO10 and a molecular weight of 551.77 g/mol. Its IUPAC name is [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
PubChem CID123668070
Molecular FormulaC21H24BrClO10
Molecular Weight551.77 g/mol
Exact Mass550.02
IUPAC Name[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
SMILESCC(=O)OC(C)C1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H24BrClO10/c1-9(28-10(2)24)17-18(29-11(3)25)19(30-12(4)26)20(31-13(5)27)21(33-17)32-16-7-6-14(22)8-15(16)23/h6-9,17-21H,1-5H3
InChIKeyACNJVQHTFHYOLV-UHFFFAOYSA-N
XLogP2.95
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 11006342
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 10652004
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(2R,3S,4S,5R)-6-[2-chloro-4-(hydroxymethyl)phenoxy]-3,4,5-tris[(2-deuterioacetyl)oxy]oxan-2-yl]methyl 2-deuterioacetate
CID 139829257
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,5S,6R)-3,5-diacetyloxy-2-[(1S)-1-acetyloxypropyl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
CID 163510195
3-(4-bromo-2-chlorophenoxy)oxetane
CID 118058057
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
[(2S,3R,4S,5R,6R)-2-[5-(2-acetyloxyethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 68989695

Frequently Asked Questions

What is the IUPAC name of [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate?
The IUPAC name of [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate (CID 123668070) is [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate.
What is the SMILES notation for [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate?
The canonical SMILES for [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate is CC(=O)OC(C)C1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate?
The InChIKey is ACNJVQHTFHYOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClO10/c1-9(28-10(2)24)17-18(29-11(3)25)19(30-12(4)26)20(31-13(5)27)21(33-17)32-16-7-6-14(22)8-15(16)23/h6-9,17-21H,1-5H3.
What are the key properties of [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate?
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate has a molecular weight of 551.77 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate is sourced from PubChem (CID 123668070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).