[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

C27H31NO7S — CID 135013955

IUPAC[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=NO)OCc1ccccc1
InChIInChI=1S/C27H31NO7S/c1-36(30,31)35-21-26(33-19-23-13-7-3-8-14-23)27(34-20-24-15-9-4-10-16-24)25(17-28-29)32-18-22-11-5-2-6-12-22/h2-17,25-27,29H,18-21H2,1H3/t25-,26+,27-/m0/s1
InChIKeyJUSJHMYUHXTUIK-VJGNERBWSA-N
MW513.61 g/mol
LogP4.18
Rot. Bonds15

About [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate

[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (PubChem CID 135013955) has the molecular formula C27H31NO7S and a molecular weight of 513.61 g/mol. Its IUPAC name is [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
PubChem CID135013955
Molecular FormulaC27H31NO7S
Molecular Weight513.61 g/mol
Exact Mass513.18
IUPAC Name[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=NO)OCc1ccccc1
InChIInChI=1S/C27H31NO7S/c1-36(30,31)35-21-26(33-19-23-13-7-3-8-14-23)27(34-20-24-15-9-4-10-16-24)25(17-28-29)32-18-22-11-5-2-6-12-22/h2-17,25-27,29H,18-21H2,1H3/t25-,26+,27-/m0/s1
InChIKeyJUSJHMYUHXTUIK-VJGNERBWSA-N
XLogP4.18
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The IUPAC name of [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate (CID 135013955) is [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The canonical SMILES for [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is CS(=O)(=O)OC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=NO)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
The InChIKey is JUSJHMYUHXTUIK-VJGNERBWSA-N. The full InChI is InChI=1S/C27H31NO7S/c1-36(30,31)35-21-26(33-19-23-13-7-3-8-14-23)27(34-20-24-15-9-4-10-16-24)25(17-28-29)32-18-22-11-5-2-6-12-22/h2-17,25-27,29H,18-21H2,1H3/t25-,26+,27-/m0/s1.
What are the key properties of [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate?
[(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate has a molecular weight of 513.61 g/mol, XLogP of 4.18, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-5-hydroxyimino-2,3,4-tris(phenylmethoxy)pentyl] methanesulfonate is sourced from PubChem (CID 135013955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).