methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate

C9H14N2O6 — CID 135753400

IUPACmethyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(O)[C@@H]1O[C@H](C)OC[C@H]1O
InChIInChI=1S/C9H14N2O6/c1-4-16-3-5(12)8(17-4)7(13)6(11-10)9(14)15-2/h4-5,7-8,12-13H,3H2,1-2H3/t4-,5-,7?,8-/m1/s1
InChIKeyKMVKKFHSJWFQJJ-QXWBCITLSA-N
MW246.22 g/mol
LogP-1.69
Rot. Bonds3

About methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate

methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate (PubChem CID 135753400) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate
PubChem CID135753400
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(O)[C@@H]1O[C@H](C)OC[C@H]1O
InChIInChI=1S/C9H14N2O6/c1-4-16-3-5(12)8(17-4)7(13)6(11-10)9(14)15-2/h4-5,7-8,12-13H,3H2,1-2H3/t4-,5-,7?,8-/m1/s1
InChIKeyKMVKKFHSJWFQJJ-QXWBCITLSA-N
XLogP-1.69
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate?
The IUPAC name of methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate (CID 135753400) is methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate is COC(=O)C(=[N+]=[N-])C(O)[C@@H]1O[C@H](C)OC[C@H]1O.
What is the InChIKey of methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate?
The InChIKey is KMVKKFHSJWFQJJ-QXWBCITLSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-4-16-3-5(12)8(17-4)7(13)6(11-10)9(14)15-2/h4-5,7-8,12-13H,3H2,1-2H3/t4-,5-,7?,8-/m1/s1.
What are the key properties of methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate?
methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate has a molecular weight of 246.22 g/mol, XLogP of -1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-hydroxy-3-[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 135753400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).