[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate

C26H28O7S — CID 171126341

IUPAC[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](O)OCC(OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O7S/c1-19-12-14-22(15-13-19)34(28,29)33-25-24(31-17-21-10-6-3-7-11-21)23(18-32-26(25)27)30-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23?,24-,25-,26-/m1/s1
InChIKeyIQLCZDTVZMOUIL-VTLRYGDXSA-N
MW484.57 g/mol
LogP3.59
Rot. Bonds9

About [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate

[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 171126341) has the molecular formula C26H28O7S and a molecular weight of 484.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID171126341
Molecular FormulaC26H28O7S
Molecular Weight484.57 g/mol
Exact Mass484.16
IUPAC Name[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@H](O)OCC(OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C26H28O7S/c1-19-12-14-22(15-13-19)34(28,29)33-25-24(31-17-21-10-6-3-7-11-21)23(18-32-26(25)27)30-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23?,24-,25-,26-/m1/s1
InChIKeyIQLCZDTVZMOUIL-VTLRYGDXSA-N
XLogP3.59
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(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,4S,5R,6R)-6-hydroxy-4,5-bis-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171124167
[(3R,4S,5R,6R)-4,6-dihydroxy-5-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171126760
[(1R,3S,4R,5R,6S)-2-oxo-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 4-methylbenzenesulfonate
CID 10723334
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
[5-acetyloxy-2-hydroxy-4-(4-methylphenyl)sulfonyloxyoxan-3-yl] benzoate
CID 171125107
[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171125987

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate (CID 171126341) is [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@H](O)OCC(OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is IQLCZDTVZMOUIL-VTLRYGDXSA-N. The full InChI is InChI=1S/C26H28O7S/c1-19-12-14-22(15-13-19)34(28,29)33-25-24(31-17-21-10-6-3-7-11-21)23(18-32-26(25)27)30-16-20-8-4-2-5-9-20/h2-15,23-27H,16-18H2,1H3/t23?,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate?
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 484.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171126341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).