(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid

C12H20FNO4 — CID 59036484

IUPAC(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@H]1[C@@H](C)[C@@H](C/N=C/OCF)O[C@@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H20FNO4/c1-7-8(2)10(4-14-6-17-5-13)18-11(9(7)3)12(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/b14-6+/t7-,8+,9+,10+,11+/m0/s1
InChIKeyLMZCQOBEBDEPOB-JZXMKOBPSA-N
MW261.29 g/mol
LogP1.72
Rot. Bonds5

About (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid

(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid (PubChem CID 59036484) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid
PubChem CID59036484
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@H]1[C@@H](C)[C@@H](C/N=C/OCF)O[C@@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H20FNO4/c1-7-8(2)10(4-14-6-17-5-13)18-11(9(7)3)12(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/b14-6+/t7-,8+,9+,10+,11+/m0/s1
InChIKeyLMZCQOBEBDEPOB-JZXMKOBPSA-N
XLogP1.72
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid (CID 59036484) is (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid is C[C@H]1[C@@H](C)[C@@H](C/N=C/OCF)O[C@@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
The InChIKey is LMZCQOBEBDEPOB-JZXMKOBPSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-7-8(2)10(4-14-6-17-5-13)18-11(9(7)3)12(15)16/h6-11H,4-5H2,1-3H3,(H,15,16)/b14-6+/t7-,8+,9+,10+,11+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid?
(2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[(fluoromethoxymethylideneamino)methyl]-3,4,5-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59036484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).