methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate

C15H28N2O6 — CID 118489125

IUPACmethyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate
SMILESCNC(CCCCNCC1(O)OCC2C(O)C(O)C21)C(=O)OC
InChIInChI=1S/C15H28N2O6/c1-16-10(14(20)22-2)5-3-4-6-17-8-15(21)11-9(7-23-15)12(18)13(11)19/h9-13,16-19,21H,3-8H2,1-2H3
InChIKeyDKVIQBMLPYOIIM-UHFFFAOYSA-N
MW332.40 g/mol
LogP-1.81
Rot. Bonds9

About methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate

methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate (PubChem CID 118489125) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate
PubChem CID118489125
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Namemethyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate
SMILESCNC(CCCCNCC1(O)OCC2C(O)C(O)C21)C(=O)OC
InChIInChI=1S/C15H28N2O6/c1-16-10(14(20)22-2)5-3-4-6-17-8-15(21)11-9(7-23-15)12(18)13(11)19/h9-13,16-19,21H,3-8H2,1-2H3
InChIKeyDKVIQBMLPYOIIM-UHFFFAOYSA-N
XLogP-1.81
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-1.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate?
The IUPAC name of methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate (CID 118489125) is methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate.
What is the SMILES notation for methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate?
The canonical SMILES for methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate is CNC(CCCCNCC1(O)OCC2C(O)C(O)C21)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate?
The InChIKey is DKVIQBMLPYOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-16-10(14(20)22-2)5-3-4-6-17-8-15(21)11-9(7-23-15)12(18)13(11)19/h9-13,16-19,21H,3-8H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate?
methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate has a molecular weight of 332.40 g/mol, XLogP of -1.81, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-6-[(2,6,7-trihydroxy-3-oxabicyclo[3.2.0]heptan-2-yl)methylamino]hexanoate is sourced from PubChem (CID 118489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).