[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

C39H38O7S — CID 171125987

IUPAC[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)C[C@H](O)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38O7S/c1-29-22-24-34(25-23-29)47(41,42)46-38-35(43-27-30-14-6-2-7-15-30)26-37(40)45-36(38)28-44-39(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,35-38,40H,26-28H2,1H3/t35-,36+,37+,38-/m0/s1
InChIKeyICGGOKSXQSXUTP-LQDUMDOSSA-N
MW650.79 g/mol
LogP6.77
Rot. Bonds12

About [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate

[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 171125987) has the molecular formula C39H38O7S and a molecular weight of 650.79 g/mol. Its IUPAC name is [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID171125987
Molecular FormulaC39H38O7S
Molecular Weight650.79 g/mol
Exact Mass650.23
IUPAC Name[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)C[C@H](O)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38O7S/c1-29-22-24-34(25-23-29)47(41,42)46-38-35(43-27-30-14-6-2-7-15-30)26-37(40)45-36(38)28-44-39(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,35-38,40H,26-28H2,1H3/t35-,36+,37+,38-/m0/s1
InChIKeyICGGOKSXQSXUTP-LQDUMDOSSA-N
XLogP6.77
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 71530577
[(2S,3S,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 165342375
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
[(2S,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171123994
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
[(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
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(2R,3R,4R,6S)-2-methyl-3-(4-methylphenyl)sulfonyloxy-6-phenylmethoxyoxan-4-yl] 4-methylbenzenesulfonate
CID 101187715
(2S,4S,5S)-2-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxane
CID 153310906
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate (CID 171125987) is [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)C[C@H](O)O[C@@H]2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ICGGOKSXQSXUTP-LQDUMDOSSA-N. The full InChI is InChI=1S/C39H38O7S/c1-29-22-24-34(25-23-29)47(41,42)46-38-35(43-27-30-14-6-2-7-15-30)26-37(40)45-36(38)28-44-39(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,35-38,40H,26-28H2,1H3/t35-,36+,37+,38-/m0/s1.
What are the key properties of [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 650.79 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R)-6-hydroxy-4-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171125987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).