[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate

C23H23Cl3O8 — CID 135256948

IUPAC[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate
SMILESCOC1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H23Cl3O8/c1-12(27)30-11-21-23(31-13(2)28)20(29-3)10-22(34-21)33-19-9-15(25)5-7-18(19)32-17-6-4-14(24)8-16(17)26/h4-9,20-23H,10-11H2,1-3H3
InChIKeyTXALVWCGPPUGSQ-UHFFFAOYSA-N
MW533.79 g/mol
LogP5.44
Rot. Bonds8

About [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate

[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate (PubChem CID 135256948) has the molecular formula C23H23Cl3O8 and a molecular weight of 533.79 g/mol. Its IUPAC name is [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate
PubChem CID135256948
Molecular FormulaC23H23Cl3O8
Molecular Weight533.79 g/mol
Exact Mass532.05
IUPAC Name[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate
SMILESCOC1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC(COC(C)=O)C1OC(C)=O
InChIInChI=1S/C23H23Cl3O8/c1-12(27)30-11-21-23(31-13(2)28)20(29-3)10-22(34-21)33-19-9-15(25)5-7-18(19)32-17-6-4-14(24)8-16(17)26/h4-9,20-23H,10-11H2,1-3H3
InChIKeyTXALVWCGPPUGSQ-UHFFFAOYSA-N
XLogP5.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 164565559
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-amino-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14559857
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[(3,4-dimethoxyphenyl)methoxy]oxan-2-yl]methyl acetate
CID 10939099
[3,4,5-triacetyloxy-6-(4-bromo-2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 75306551
[3,4-diacetyloxy-6-(2-formylthiophen-3-yl)oxyoxan-2-yl]methyl acetate
CID 141081236
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
CID 14370111
methyl 7-[(5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-(hydroxymethyl)-1-benzothiophene-2-carboxylate
CID 174245695
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate (CID 135256948) is [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate is COC1CC(Oc2cc(Cl)ccc2Oc2ccc(Cl)cc2Cl)OC(COC(C)=O)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate?
The InChIKey is TXALVWCGPPUGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3O8/c1-12(27)30-11-21-23(31-13(2)28)20(29-3)10-22(34-21)33-19-9-15(25)5-7-18(19)32-17-6-4-14(24)8-16(17)26/h4-9,20-23H,10-11H2,1-3H3.
What are the key properties of [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate?
[3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate has a molecular weight of 533.79 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[5-chloro-2-(2,4-dichlorophenoxy)phenoxy]-4-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 135256948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).