[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate

C23H28O8S — CID 14052139

IUPAC[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O8S/c1-15-10-12-19(13-11-15)32(25,26)31-21-20(28-14-18-8-6-5-7-9-18)16(2)29-23(27-4)22(21)30-17(3)24/h5-13,16,20-23H,14H2,1-4H3/t16-,20+,21+,22-,23+/m0/s1
InChIKeyAALBKRUVQZFVBV-QANUBGTFSA-N
MW464.54 g/mol
LogP2.98
Rot. Bonds8

About [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 14052139) has the molecular formula C23H28O8S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
PubChem CID14052139
Molecular FormulaC23H28O8S
Molecular Weight464.54 g/mol
Exact Mass464.15
IUPAC Name[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
SMILESCO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O8S/c1-15-10-12-19(13-11-15)32(25,26)31-21-20(28-14-18-8-6-5-7-9-18)16(2)29-23(27-4)22(21)30-17(3)24/h5-13,16,20-23H,14H2,1-4H3/t16-,20+,21+,22-,23+/m0/s1
InChIKeyAALBKRUVQZFVBV-QANUBGTFSA-N
XLogP2.98
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
[(3S,4S,6S)-4,5-diacetyloxy-6-[(2R,4S,5S)-3-acetyloxy-2-hydroxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 91280721
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(3R,6S)-3,4,5-triacetyloxy-6-[(2S,5S)-2-[(2R,5S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 134831063
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate (CID 14052139) is [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate is CO[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is AALBKRUVQZFVBV-QANUBGTFSA-N. The full InChI is InChI=1S/C23H28O8S/c1-15-10-12-19(13-11-15)32(25,26)31-21-20(28-14-18-8-6-5-7-9-18)16(2)29-23(27-4)22(21)30-17(3)24/h5-13,16,20-23H,14H2,1-4H3/t16-,20+,21+,22-,23+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate?
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 464.54 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 14052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).