[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate

C27H30O10S2 — CID 134882619

IUPAC[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(c3ccccc3)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O10S2/c1-18-8-12-21(13-9-18)38(30,31)34-16-23(28)26-25(29)24(36-27(37-26)20-6-4-3-5-7-20)17-35-39(32,33)22-14-10-19(2)11-15-22/h3-15,23-29H,16-17H2,1-2H3/t23-,24+,25-,26-,27?/m1/s1
InChIKeyIQCZPZWVPIKPIL-XACZFNTESA-N
MW578.66 g/mol
LogP2.62
Rot. Bonds10

About [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate

[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 134882619) has the molecular formula C27H30O10S2 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID134882619
Molecular FormulaC27H30O10S2
Molecular Weight578.66 g/mol
Exact Mass578.13
IUPAC Name[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(c3ccccc3)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O10S2/c1-18-8-12-21(13-9-18)38(30,31)34-16-23(28)26-25(29)24(36-27(37-26)20-6-4-3-5-7-20)17-35-39(32,33)22-14-10-19(2)11-15-22/h3-15,23-29H,16-17H2,1-2H3/t23-,24+,25-,26-,27?/m1/s1
InChIKeyIQCZPZWVPIKPIL-XACZFNTESA-N
XLogP2.62
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3aS,4S,6R,7R,7aS)-7-hydroxy-4-methoxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 4-methylbenzenesulfonate
CID 88909621
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(2R,3S,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122517
[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 155162608
[(3aR,5R,6R,6aR)-2,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methyl 4-methylbenzenesulfonate
CID 102451506
[(2S,3S,4R,5S,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171126888
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)methyl 4-methylbenzenesulfonate
CID 117066252
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[(2R,3R,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 125029179
[(2R,3S,4S,5R)-3,4-dihydroxy-6-methoxy-5-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 154703451
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate (CID 134882619) is [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]2OC(c3ccccc3)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1.
What is the InChIKey of [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is IQCZPZWVPIKPIL-XACZFNTESA-N. The full InChI is InChI=1S/C27H30O10S2/c1-18-8-12-21(13-9-18)38(30,31)34-16-23(28)26-25(29)24(36-27(37-26)20-6-4-3-5-7-20)17-35-39(32,33)22-14-10-19(2)11-15-22/h3-15,23-29H,16-17H2,1-2H3/t23-,24+,25-,26-,27?/m1/s1.
What are the key properties of [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate?
[(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 578.66 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-5-hydroxy-6-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2-phenyl-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134882619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).