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

C29H35NO7S — CID 118109152

IUPAC[(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/[C@](C)(OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C29H35NO7S/c1-29(23-30-33-2,36-21-26-17-11-6-12-18-26)28(35-20-25-15-9-5-10-16-25)27(37-38(3,31)32)22-34-19-24-13-7-4-8-14-24/h4-18,23,27-28H,19-22H2,1-3H3/b30-23+/t27-,28-,29+/m1/s1
InChIKeyAEHYCJUDANETTF-DNTFXYPOSA-N
MW541.67 g/mol
LogP4.74
Rot. Bonds16

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

[(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (PubChem CID 118109152) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
PubChem CID118109152
Molecular FormulaC29H35NO7S
Molecular Weight541.67 g/mol
Exact Mass541.21
IUPAC Name[(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
SMILESCO/N=C/[C@](C)(OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C29H35NO7S/c1-29(23-30-33-2,36-21-26-17-11-6-12-18-26)28(35-20-25-15-9-5-10-16-25)27(37-38(3,31)32)22-34-19-24-13-7-4-8-14-24/h4-18,23,27-28H,19-22H2,1-3H3/b30-23+/t27-,28-,29+/m1/s1
InChIKeyAEHYCJUDANETTF-DNTFXYPOSA-N
XLogP4.74
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.74
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,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate (CID 118109152) is [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is CO/N=C/[C@](C)(OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
The InChIKey is AEHYCJUDANETTF-DNTFXYPOSA-N. The full InChI is InChI=1S/C29H35NO7S/c1-29(23-30-33-2,36-21-26-17-11-6-12-18-26)28(35-20-25-15-9-5-10-16-25)27(37-38(3,31)32)22-34-19-24-13-7-4-8-14-24/h4-18,23,27-28H,19-22H2,1-3H3/b30-23+/t27-,28-,29+/m1/s1.
What are the key properties of [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate?
[(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate has a molecular weight of 541.67 g/mol, XLogP of 4.74, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5E)-5-methoxyimino-4-methyl-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate is sourced from PubChem (CID 118109152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).