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

C27H30O8S2 — CID 101187715

IUPAC[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)O[C@H](OCc3ccccc3)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30O8S2/c1-19-9-13-23(14-10-19)36(28,29)34-25-17-26(32-18-22-7-5-4-6-8-22)33-21(3)27(25)35-37(30,31)24-15-11-20(2)12-16-24/h4-16,21,25-27H,17-18H2,1-3H3/t21-,25-,26+,27-/m1/s1
InChIKeyKYNCPYBMAIEBKN-ORZNUPDKSA-N
MW546.66 g/mol
LogP4.50
Rot. Bonds9

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

[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 101187715) has the molecular formula C27H30O8S2 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
PubChem CID101187715
Molecular FormulaC27H30O8S2
Molecular Weight546.66 g/mol
Exact Mass546.14
IUPAC Name[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)O[C@H](OCc3ccccc3)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30O8S2/c1-19-9-13-23(14-10-19)36(28,29)34-25-17-26(32-18-22-7-5-4-6-8-22)33-21(3)27(25)35-37(30,31)24-15-11-20(2)12-16-24/h4-16,21,25-27H,17-18H2,1-3H3/t21-,25-,26+,27-/m1/s1
InChIKeyKYNCPYBMAIEBKN-ORZNUPDKSA-N
XLogP4.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(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
[(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,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171125987
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate (CID 101187715) is [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](C)O[C@H](OCc3ccccc3)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is KYNCPYBMAIEBKN-ORZNUPDKSA-N. The full InChI is InChI=1S/C27H30O8S2/c1-19-9-13-23(14-10-19)36(28,29)34-25-17-26(32-18-22-7-5-4-6-8-22)33-21(3)27(25)35-37(30,31)24-15-11-20(2)12-16-24/h4-16,21,25-27H,17-18H2,1-3H3/t21-,25-,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate?
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 546.66 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101187715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).