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

C16H33NO7S — CID 118336424

IUPAC[(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate
SMILESCCCOC[C@@H](OS(C)(=O)=O)[C@H](OCCC)[C@H](/C=N/OC)OCCC
InChIInChI=1S/C16H33NO7S/c1-6-9-21-13-15(24-25(5,18)19)16(23-11-8-3)14(12-17-20-4)22-10-7-2/h12,14-16H,6-11,13H2,1-5H3/b17-12+/t14-,15+,16+/m0/s1
InChIKeyGVBWKXRGUPEJMJ-OBHLDDNWSA-N
MW383.51 g/mol
LogP1.98
Rot. Bonds16

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

[(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate (PubChem CID 118336424) has the molecular formula C16H33NO7S and a molecular weight of 383.51 g/mol. Its IUPAC name is [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate
PubChem CID118336424
Molecular FormulaC16H33NO7S
Molecular Weight383.51 g/mol
Exact Mass383.20
IUPAC Name[(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate
SMILESCCCOC[C@@H](OS(C)(=O)=O)[C@H](OCCC)[C@H](/C=N/OC)OCCC
InChIInChI=1S/C16H33NO7S/c1-6-9-21-13-15(24-25(5,18)19)16(23-11-8-3)14(12-17-20-4)22-10-7-2/h12,14-16H,6-11,13H2,1-5H3/b17-12+/t14-,15+,16+/m0/s1
InChIKeyGVBWKXRGUPEJMJ-OBHLDDNWSA-N
XLogP1.98
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

(2R,3R,4S,5E)-1,3,4-tributoxy-5-methoxyiminopentan-2-ol
CID 118336415
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
methane;1,2,3,4-tetrapropoxy-5-(2,3,4,5-tetrapropoxypentoxymethoxy)pentane
CID 158581549
[(2S,3S,4R,5E)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 177465861
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147
[(2S)-3-hexadecoxy-2-methylsulfonyloxypropyl] methanesulfonate
CID 98094946
butyl(1,2-dipropoxyethoxy)silane
CID 123351057
[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
butane;methyl methanesulfonate
CID 174496202
2-ethoxy-3-propoxypropanoic acid
CID 63074501
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate (CID 118336424) is [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate is CCCOC[C@@H](OS(C)(=O)=O)[C@H](OCCC)[C@H](/C=N/OC)OCCC.
What is the InChIKey of [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate?
The InChIKey is GVBWKXRGUPEJMJ-OBHLDDNWSA-N. The full InChI is InChI=1S/C16H33NO7S/c1-6-9-21-13-15(24-25(5,18)19)16(23-11-8-3)14(12-17-20-4)22-10-7-2/h12,14-16H,6-11,13H2,1-5H3/b17-12+/t14-,15+,16+/m0/s1.
What are the key properties of [(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate?
[(2R,3R,4S,5E)-5-methoxyimino-1,3,4-tripropoxypentan-2-yl] methanesulfonate has a molecular weight of 383.51 g/mol, XLogP of 1.98, 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-1,3,4-tripropoxypentan-2-yl] methanesulfonate is sourced from PubChem (CID 118336424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).