[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C35H33IO8 — CID 134277184

IUPAC[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC1C(COCc2ccccc2)OC(Oc2ccc(OC(=O)I)cc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H33IO8/c1-24-30(23-39-21-25-11-5-2-6-12-25)43-34(41-28-17-19-29(20-18-28)42-35(36)38)32(44-33(37)27-15-9-4-10-16-27)31(24)40-22-26-13-7-3-8-14-26/h2-20,24,30-32,34H,21-23H2,1H3
InChIKeyPKVLQLGASZMNQY-UHFFFAOYSA-N
MW708.55 g/mol
LogP7.39
Rot. Bonds12

About [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 134277184) has the molecular formula C35H33IO8 and a molecular weight of 708.55 g/mol. Its IUPAC name is [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID134277184
Molecular FormulaC35H33IO8
Molecular Weight708.55 g/mol
Exact Mass708.12
IUPAC Name[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC1C(COCc2ccccc2)OC(Oc2ccc(OC(=O)I)cc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C35H33IO8/c1-24-30(23-39-21-25-11-5-2-6-12-25)43-34(41-28-17-19-29(20-18-28)42-35(36)38)32(44-33(37)27-15-9-4-10-16-27)31(24)40-22-26-13-7-3-8-14-26/h2-20,24,30-32,34H,21-23H2,1H3
InChIKeyPKVLQLGASZMNQY-UHFFFAOYSA-N
XLogP7.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 102405341
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
ethane;[4-[4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291511
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-(4-acetyloxyphenoxy)-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 134277145

Frequently Asked Questions

What is the IUPAC name of [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 134277184) is [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC1C(COCc2ccccc2)OC(Oc2ccc(OC(=O)I)cc2)C(OC(=O)c2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is PKVLQLGASZMNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33IO8/c1-24-30(23-39-21-25-11-5-2-6-12-25)43-34(41-28-17-19-29(20-18-28)42-35(36)38)32(44-33(37)27-15-9-4-10-16-27)31(24)40-22-26-13-7-3-8-14-26/h2-20,24,30-32,34H,21-23H2,1H3.
What are the key properties of [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 708.55 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 134277184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).