[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

C34H32O8 — CID 102405341

IUPAC[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32O8/c1-23-29(41-32(35)25-14-8-4-9-15-25)30(38-22-24-12-6-3-7-13-24)31(42-33(36)26-16-10-5-11-17-26)34(39-23)40-28-20-18-27(37-2)19-21-28/h3-21,23,29-31,34H,22H2,1-2H3/t23-,29-,30+,31+,34-/m1/s1
InChIKeyKZJDCHPGOFPKKD-CLSHVFPRSA-N
MW568.62 g/mol
LogP5.86
Rot. Bonds10

About [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 102405341) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID102405341
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCOc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C34H32O8/c1-23-29(41-32(35)25-14-8-4-9-15-25)30(38-22-24-12-6-3-7-13-24)31(42-33(36)26-16-10-5-11-17-26)34(39-23)40-28-20-18-27(37-2)19-21-28/h3-21,23,29-31,34H,22H2,1-2H3/t23-,29-,30+,31+,34-/m1/s1
InChIKeyKZJDCHPGOFPKKD-CLSHVFPRSA-N
XLogP5.86
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 11801432
[(2S,3S,4R,5R,6R)-5-benzoyloxy-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 15173437
[(2S,3R,4R,5S,6S)-6-methoxy-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10434489
[(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
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 16658278
benzyl 2-[[(2R,3R,4R,5S,6S)-3-benzoyloxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxymethyl]benzoate
CID 24749003
(2S,3R,4R,5R,6S)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 25178075
[(3R,6R)-4-benzoyloxy-5-hydroxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 135011829
[(2S,3S,4S,5S,6S)-5-amino-4-benzoyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] benzoate
CID 102449200
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
[2-(4-carboniodidoyloxyphenoxy)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134277184
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 102405341) is [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is COc1ccc(O[C@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is KZJDCHPGOFPKKD-CLSHVFPRSA-N. The full InChI is InChI=1S/C34H32O8/c1-23-29(41-32(35)25-14-8-4-9-15-25)30(38-22-24-12-6-3-7-13-24)31(42-33(36)26-16-10-5-11-17-26)34(39-23)40-28-20-18-27(37-2)19-21-28/h3-21,23,29-31,34H,22H2,1-2H3/t23-,29-,30+,31+,34-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 568.62 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-benzoyloxy-6-(4-methoxyphenoxy)-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).