[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate

C20H22BrClO10 — CID 75306551

IUPAC[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H22BrClO10/c1-9(23)27-8-16-17(28-10(2)24)18(29-11(3)25)19(30-12(4)26)20(32-16)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3
InChIKeyDBECXJUFDNGPTL-UHFFFAOYSA-N
MW537.74 g/mol
LogP2.56
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate (PubChem CID 75306551) has the molecular formula C20H22BrClO10 and a molecular weight of 537.74 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
PubChem CID75306551
Molecular FormulaC20H22BrClO10
Molecular Weight537.74 g/mol
Exact Mass536.01
IUPAC Name[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H22BrClO10/c1-9(23)27-8-16-17(28-10(2)24)18(29-11(3)25)19(30-12(4)26)20(32-16)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3
InChIKeyDBECXJUFDNGPTL-UHFFFAOYSA-N
XLogP2.56
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.74
LogP ≤ 52.56
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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(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
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(6-bromonaphthalen-2-yl)oxyoxan-2-yl]methyl acetate
CID 118855939
[3,4-diacetyloxy-6-(4-bromo-2-methylphenoxy)-5-fluorooxan-2-yl]methyl acetate
CID 123724386
[(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
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-formyl-2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 124901411
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
CID 123668070
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate (CID 75306551) is [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(Br)cc2Cl)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is DBECXJUFDNGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClO10/c1-9(23)27-8-16-17(28-10(2)24)18(29-11(3)25)19(30-12(4)26)20(32-16)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 537.74 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 75306551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).