[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

C28H33NO7S — CID 118108757

IUPAC[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+/t26-,27-,28+/m1/s1
InChIKeyBNOUHPPEPDXFQE-SOJNNWKWSA-N
MW527.64 g/mol
LogP4.35
Rot. Bonds16

About [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate

[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 118108757) has the molecular formula C28H33NO7S and a molecular weight of 527.64 g/mol. Its IUPAC name is [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID118108757
Molecular FormulaC28H33NO7S
Molecular Weight527.64 g/mol
Exact Mass527.20
IUPAC Name[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+/t26-,27-,28+/m1/s1
InChIKeyBNOUHPPEPDXFQE-SOJNNWKWSA-N
XLogP4.35
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 118108757) is [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CO/N=C/[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is BNOUHPPEPDXFQE-SOJNNWKWSA-N. The full InChI is InChI=1S/C28H33NO7S/c1-32-29-18-26(34-20-24-14-8-4-9-15-24)28(35-21-25-16-10-5-11-17-25)27(36-37(2,30)31)22-33-19-23-12-6-3-7-13-23/h3-18,26-28H,19-22H2,1-2H3/b29-18+/t26-,27-,28+/m1/s1.
What are the key properties of [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 527.64 g/mol, XLogP of 4.35, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5E)-5-methoxyimino-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 118108757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).