[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate

C34H36O7S — CID 134930472

IUPAC[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)[C@H]2OC[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O7S/c1-26-17-19-30(20-18-26)42(35,36)41-32(24-37-21-27-11-5-2-6-12-27)34-33(39-23-29-15-9-4-10-16-29)31(25-40-34)38-22-28-13-7-3-8-14-28/h2-20,31-34H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1
InChIKeyYTHPQADERLYLJQ-KRFMAMIKSA-N
MW588.72 g/mol
LogP5.86
Rot. Bonds14

About [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate

[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate (PubChem CID 134930472) has the molecular formula C34H36O7S and a molecular weight of 588.72 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
PubChem CID134930472
Molecular FormulaC34H36O7S
Molecular Weight588.72 g/mol
Exact Mass588.22
IUPAC Name[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)[C@H]2OC[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C34H36O7S/c1-26-17-19-30(20-18-26)42(35,36)41-32(24-37-21-27-11-5-2-6-12-27)34-33(39-23-29-15-9-4-10-16-29)31(25-40-34)38-22-28-13-7-3-8-14-28/h2-20,31-34H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1
InChIKeyYTHPQADERLYLJQ-KRFMAMIKSA-N
XLogP5.86
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-Methoxy-2-phenylethyl 4-methylbenzene-1-sulfonate
CID 3600088
2,3,4,6-tetra-O-benzylgalactopyranosyl phenyl sulfoxide
CID 3081659
[2-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-(4-methylphenyl)sulfonyloxyethyl] 4-methylbenzenesulfonate
CID 242993
[(2S,3S)-4-(4-methylphenyl)sulfonyloxy-2,3-bis(phenylmethoxy)butyl] 4-methylbenzenesulfonate
CID 14085263
[(2S,3S)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10946652
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551
2,3,4,6-Tetra-O-benzyl-1,5-di-O-mesyl-D-glucitol
CID 11050769
[(2R,3R)-3-phenyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11109479
[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 11635427
3-O-Octadecyl-2-O-tosyl-1-O-tritylglycerol
CID 13506529
2-(Benzenesulfinyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 14017982
(1-Hexadecoxy-3-trityloxypropan-2-yl) 4-methylbenzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate (CID 134930472) is [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](COCc2ccccc2)[C@H]2OC[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
The InChIKey is YTHPQADERLYLJQ-KRFMAMIKSA-N. The full InChI is InChI=1S/C34H36O7S/c1-26-17-19-30(20-18-26)42(35,36)41-32(24-37-21-27-11-5-2-6-12-27)34-33(39-23-29-15-9-4-10-16-29)31(25-40-34)38-22-28-13-7-3-8-14-28/h2-20,31-34H,21-25H2,1H3/t31-,32+,33+,34+/m0/s1.
What are the key properties of [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate?
[(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate has a molecular weight of 588.72 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134930472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).