[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate

C10H21NO5S — CID 58730218

IUPAC[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate
SMILESCNC(COC)[C@@H](/C=C/COS(C)(=O)=O)OC
InChIInChI=1S/C10H21NO5S/c1-11-9(8-14-2)10(15-3)6-5-7-16-17(4,12)13/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9?,10-/m1/s1
InChIKeyRYMGJOYNFNSJMT-FLCPJYLTSA-N
MW267.35 g/mol
LogP-0.23
Rot. Bonds9

About [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate

[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate (PubChem CID 58730218) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate.

Molecular Properties

Compound Name[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate
PubChem CID58730218
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate
SMILESCNC(COC)[C@@H](/C=C/COS(C)(=O)=O)OC
InChIInChI=1S/C10H21NO5S/c1-11-9(8-14-2)10(15-3)6-5-7-16-17(4,12)13/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9?,10-/m1/s1
InChIKeyRYMGJOYNFNSJMT-FLCPJYLTSA-N
XLogP-0.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-1,3,6-trimethoxy-N-methylhex-4-en-2-amine
CID 58730223

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate?
The IUPAC name of [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate (CID 58730218) is [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate.
What is the SMILES notation for [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate?
The canonical SMILES for [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate is CNC(COC)[C@@H](/C=C/COS(C)(=O)=O)OC.
What is the InChIKey of [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate?
The InChIKey is RYMGJOYNFNSJMT-FLCPJYLTSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-11-9(8-14-2)10(15-3)6-5-7-16-17(4,12)13/h5-6,9-11H,7-8H2,1-4H3/b6-5+/t9?,10-/m1/s1.
What are the key properties of [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate?
[(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate has a molecular weight of 267.35 g/mol, XLogP of -0.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-4,6-dimethoxy-5-(methylamino)hex-2-enyl] methanesulfonate is sourced from PubChem (CID 58730218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).