3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate

C38H44O8S — CID 118005601

IUPAC3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H44O8S/c1-47(39,40)45-24-14-23-34-36(42-26-31-17-8-3-9-18-31)38(44-28-33-21-12-5-13-22-33)37(43-27-32-19-10-4-11-20-32)35(46-34)29-41-25-30-15-6-2-7-16-30/h2-13,15-22,34-38H,14,23-29H2,1H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyLSBLDBMTSXHYKO-LKALLAANSA-N
MW660.83 g/mol
LogP6.48
Rot. Bonds18

About 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate

3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate (PubChem CID 118005601) has the molecular formula C38H44O8S and a molecular weight of 660.83 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate
PubChem CID118005601
Molecular FormulaC38H44O8S
Molecular Weight660.83 g/mol
Exact Mass660.28
IUPAC Name3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate
SMILESCS(=O)(=O)OCCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H44O8S/c1-47(39,40)45-24-14-23-34-36(42-26-31-17-8-3-9-18-31)38(44-28-33-21-12-5-13-22-33)37(43-27-32-19-10-4-11-20-32)35(46-34)29-41-25-30-15-6-2-7-16-30/h2-13,15-22,34-38H,14,23-29H2,1H3/t34-,35+,36-,37+,38+/m0/s1
InChIKeyLSBLDBMTSXHYKO-LKALLAANSA-N
XLogP6.48
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate?
The IUPAC name of 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate (CID 118005601) is 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate is CS(=O)(=O)OCCC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate?
The InChIKey is LSBLDBMTSXHYKO-LKALLAANSA-N. The full InChI is InChI=1S/C38H44O8S/c1-47(39,40)45-24-14-23-34-36(42-26-31-17-8-3-9-18-31)38(44-28-33-21-12-5-13-22-33)37(43-27-32-19-10-4-11-20-32)35(46-34)29-41-25-30-15-6-2-7-16-30/h2-13,15-22,34-38H,14,23-29H2,1H3/t34-,35+,36-,37+,38+/m0/s1.
What are the key properties of 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate?
3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate has a molecular weight of 660.83 g/mol, XLogP of 6.48, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propyl methanesulfonate is sourced from PubChem (CID 118005601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).