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

C30H35NO8S — CID 14260501

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)/t26-,27-,28-,29-,30+/m1/s1
InChIKeyYHXDISDDUOXCMY-WYQCABFXSA-N
MW569.68 g/mol
LogP3.58
Rot. Bonds13

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

[(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (PubChem CID 14260501) has the molecular formula C30H35NO8S and a molecular weight of 569.68 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
PubChem CID14260501
Molecular FormulaC30H35NO8S
Molecular Weight569.68 g/mol
Exact Mass569.21
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)/t26-,27-,28-,29-,30+/m1/s1
InChIKeyYHXDISDDUOXCMY-WYQCABFXSA-N
XLogP3.58
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate (CID 14260501) is [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
The InChIKey is YHXDISDDUOXCMY-WYQCABFXSA-N. The full InChI is InChI=1S/C30H35NO8S/c1-22(32)31-27-29(36-19-24-14-8-4-9-15-24)28(39-40(2,33)34)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)/t26-,27-,28-,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate?
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate has a molecular weight of 569.68 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] methanesulfonate is sourced from PubChem (CID 14260501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).