[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate

C11H15NO5S — CID 22811077

IUPAC[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate
SMILESCN[C@@H]1c2ccccc2O[C@H](C)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C11H15NO5S/c1-7-11(17-18(13,14)15)10(12-2)8-5-3-4-6-9(8)16-7/h3-7,10-12H,1-2H3,(H,13,14,15)/t7-,10-,11-/m1/s1
InChIKeyFWVGWDYBEYSEMH-AVPPRXQKSA-N
MW273.31 g/mol
LogP0.92
Rot. Bonds3

About [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate

[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate (PubChem CID 22811077) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate
PubChem CID22811077
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate
SMILESCN[C@@H]1c2ccccc2O[C@H](C)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C11H15NO5S/c1-7-11(17-18(13,14)15)10(12-2)8-5-3-4-6-9(8)16-7/h3-7,10-12H,1-2H3,(H,13,14,15)/t7-,10-,11-/m1/s1
InChIKeyFWVGWDYBEYSEMH-AVPPRXQKSA-N
XLogP0.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate (CID 22811077) is [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate is CN[C@@H]1c2ccccc2O[C@H](C)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate?
The InChIKey is FWVGWDYBEYSEMH-AVPPRXQKSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-7-11(17-18(13,14)15)10(12-2)8-5-3-4-6-9(8)16-7/h3-7,10-12H,1-2H3,(H,13,14,15)/t7-,10-,11-/m1/s1.
What are the key properties of [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate?
[(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate has a molecular weight of 273.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-methyl-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl] hydrogen sulfate is sourced from PubChem (CID 22811077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).