[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

C34H40O10S — CID 14483785

IUPAC[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@@H](O[C@@H]2C[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](C)O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1
InChIInChI=1S/C34H40O10S/c1-22-15-17-27(18-16-22)45(36,37)44-33-24(3)40-30(38-4)20-29(33)42-31-19-28(39-21-25-11-7-5-8-12-25)32(23(2)41-31)43-34(35)26-13-9-6-10-14-26/h5-18,23-24,28-33H,19-21H2,1-4H3/t23-,24-,28-,29-,30+,31-,32-,33-/m1/s1
InChIKeyBWCFTFMLTSMAEY-XLFLFYPASA-N
MW640.75 g/mol
LogP5.18
Rot. Bonds11

About [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate

[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (PubChem CID 14483785) has the molecular formula C34H40O10S and a molecular weight of 640.75 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
PubChem CID14483785
Molecular FormulaC34H40O10S
Molecular Weight640.75 g/mol
Exact Mass640.23
IUPAC Name[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
SMILESCO[C@@H]1C[C@@H](O[C@@H]2C[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](C)O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1
InChIInChI=1S/C34H40O10S/c1-22-15-17-27(18-16-22)45(36,37)44-33-24(3)40-30(38-4)20-29(33)42-31-19-28(39-21-25-11-7-5-8-12-25)32(23(2)41-31)43-34(35)26-13-9-6-10-14-26/h5-18,23-24,28-33H,19-21H2,1-4H3/t23-,24-,28-,29-,30+,31-,32-,33-/m1/s1
InChIKeyBWCFTFMLTSMAEY-XLFLFYPASA-N
XLogP5.18
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(2S,3R,4S)-2-(iodomethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 67157471
[(2S,3S,4R,5R,6R)-3-benzoyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 171125899
[(2R,3R,4R)-6-hydroxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 14768720
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-hydroxy-6-methyl-5-(4-methylphenyl)sulfonyloxyoxan-4-yl] benzoate
CID 163014254
(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-ol
CID 102276288
[(2S,3S,5R)-6-hydroxy-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 57333728
[(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
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate (CID 14483785) is [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is CO[C@@H]1C[C@@H](O[C@@H]2C[C@@H](OCc3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](C)O2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O1.
What is the InChIKey of [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
The InChIKey is BWCFTFMLTSMAEY-XLFLFYPASA-N. The full InChI is InChI=1S/C34H40O10S/c1-22-15-17-27(18-16-22)45(36,37)44-33-24(3)40-30(38-4)20-29(33)42-31-19-28(39-21-25-11-7-5-8-12-25)32(23(2)41-31)43-34(35)26-13-9-6-10-14-26/h5-18,23-24,28-33H,19-21H2,1-4H3/t23-,24-,28-,29-,30+,31-,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate?
[(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate has a molecular weight of 640.75 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-6-[(2R,3R,4R,6S)-6-methoxy-2-methyl-3-(4-methylphenyl)sulfonyloxyoxan-4-yl]oxy-2-methyl-4-phenylmethoxyoxan-3-yl] benzoate is sourced from PubChem (CID 14483785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).