(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one

C8H13NO4 — CID 121475911

IUPAC(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one
SMILESCO/N=C1\C[C@@H](C)OC(OC)C1=O
InChIInChI=1S/C8H13NO4/c1-5-4-6(9-12-3)7(10)8(11-2)13-5/h5,8H,4H2,1-3H3/b9-6+/t5-,8?/m1/s1
InChIKeyNRHVMLFPUZNAJL-MMOMUWHWSA-N
MW187.19 g/mol
LogP0.34
Rot. Bonds2

About (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one

(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one (PubChem CID 121475911) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one.

Molecular Properties

Compound Name(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one
PubChem CID121475911
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one
SMILESCO/N=C1\C[C@@H](C)OC(OC)C1=O
InChIInChI=1S/C8H13NO4/c1-5-4-6(9-12-3)7(10)8(11-2)13-5/h5,8H,4H2,1-3H3/b9-6+/t5-,8?/m1/s1
InChIKeyNRHVMLFPUZNAJL-MMOMUWHWSA-N
XLogP0.34
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one?
The IUPAC name of (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one (CID 121475911) is (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one.
What is the SMILES notation for (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one?
The canonical SMILES for (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one is CO/N=C1\C[C@@H](C)OC(OC)C1=O.
What is the InChIKey of (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one?
The InChIKey is NRHVMLFPUZNAJL-MMOMUWHWSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5-4-6(9-12-3)7(10)8(11-2)13-5/h5,8H,4H2,1-3H3/b9-6+/t5-,8?/m1/s1.
What are the key properties of (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one?
(4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one has a molecular weight of 187.19 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6R)-2-methoxy-4-methoxyimino-6-methyloxan-3-one is sourced from PubChem (CID 121475911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).