[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

C26H31IO9S — CID 101130439

IUPAC[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2I)cc1
InChIInChI=1S/C26H31IO9S/c1-16-8-10-19(11-9-16)37(30,31)34-15-21-25(36-26-22(27)24(29)23(28)17(2)35-26)20(12-13-32-21)33-14-18-6-4-3-5-7-18/h3-13,17,20-26,28-29H,14-15H2,1-2H3/t17-,20-,21-,22-,23-,24-,25+,26+/m1/s1
InChIKeyPBZOJNXBGXCRLV-ZKVPRUBNSA-N
MW646.50 g/mol
LogP2.85
Rot. Bonds9

About [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 101130439) has the molecular formula C26H31IO9S and a molecular weight of 646.50 g/mol. Its IUPAC name is [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID101130439
Molecular FormulaC26H31IO9S
Molecular Weight646.50 g/mol
Exact Mass646.07
IUPAC Name[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2I)cc1
InChIInChI=1S/C26H31IO9S/c1-16-8-10-19(11-9-16)37(30,31)34-15-21-25(36-26-22(27)24(29)23(28)17(2)35-26)20(12-13-32-21)33-14-18-6-4-3-5-7-18/h3-13,17,20-26,28-29H,14-15H2,1-2H3/t17-,20-,21-,22-,23-,24-,25+,26+/m1/s1
InChIKeyPBZOJNXBGXCRLV-ZKVPRUBNSA-N
XLogP2.85
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(2R,3S,4R)-3-[(2S,4R,5S,6R)-5-[(2S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 11039954
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
(2R,3R,4R,5S)-2-(methoxymethyl)-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydrooxepine
CID 102415995
(2R,4S,5R)-2-[(3S,4R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(3S,4S)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 91546775
[(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
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 171122923
[(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
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-[[(2R,3S,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxan-2-yl]methanol
CID 102122335
[(2R,3S,4R,5S,6S)-3,4,6-trihydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122150
[(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
(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 2734741

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate (CID 101130439) is [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2OC=C[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2I)cc1.
What is the InChIKey of [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PBZOJNXBGXCRLV-ZKVPRUBNSA-N. The full InChI is InChI=1S/C26H31IO9S/c1-16-8-10-19(11-9-16)37(30,31)34-15-21-25(36-26-22(27)24(29)23(28)17(2)35-26)20(12-13-32-21)33-14-18-6-4-3-5-7-18/h3-13,17,20-26,28-29H,14-15H2,1-2H3/t17-,20-,21-,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 646.50 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-4-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 101130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).