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

C20H23ClO10 — CID 14370111

IUPAC[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cccc(Cl)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-7-5-6-14(21)8-15/h5-8,16-20H,9H2,1-4H3
InChIKeyZAJIRHBDIOGGRT-UHFFFAOYSA-N
MW458.85 g/mol
LogP1.80
Rot. Bonds7

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

[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate (PubChem CID 14370111) has the molecular formula C20H23ClO10 and a molecular weight of 458.85 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
PubChem CID14370111
Molecular FormulaC20H23ClO10
Molecular Weight458.85 g/mol
Exact Mass458.10
IUPAC Name[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2cccc(Cl)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-7-5-6-14(21)8-15/h5-8,16-20H,9H2,1-4H3
InChIKeyZAJIRHBDIOGGRT-UHFFFAOYSA-N
XLogP1.80
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-(3-chlorophenyl)-3-oxopropanoyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 52916637
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-acetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 162904354
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3,5-diacetyloxyphenoxy)oxan-2-yl]methyl acetate
CID 15236161
[(3R,4S,6S)-3,4,5-triacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 71182412
[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate (CID 14370111) is [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2cccc(Cl)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is ZAJIRHBDIOGGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO10/c1-10(22)26-9-16-17(27-11(2)23)18(28-12(3)24)19(29-13(4)25)20(31-16)30-15-7-5-6-14(21)8-15/h5-8,16-20H,9H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(3-chlorophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 458.85 g/mol, XLogP of 1.80, 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-(3-chlorophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).