methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate

C9H12F2O5 — CID 90787107

IUPACmethyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C=O)C(C)C(O)C1F
InChIInChI=1S/C9H12F2O5/c1-4-5(3-12)16-9(11,8(14)15-2)7(10)6(4)13/h3-7,13H,1-2H3
InChIKeyPKLOPHSKTQYNRD-UHFFFAOYSA-N
MW238.19 g/mol
LogP-0.24
Rot. Bonds2

About methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate

methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 90787107) has the molecular formula C9H12F2O5 and a molecular weight of 238.19 g/mol. Its IUPAC name is methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate
PubChem CID90787107
Molecular FormulaC9H12F2O5
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Namemethyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate
SMILESCOC(=O)C1(F)OC(C=O)C(C)C(O)C1F
InChIInChI=1S/C9H12F2O5/c1-4-5(3-12)16-9(11,8(14)15-2)7(10)6(4)13/h3-7,13H,1-2H3
InChIKeyPKLOPHSKTQYNRD-UHFFFAOYSA-N
XLogP-0.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate (CID 90787107) is methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate is COC(=O)C1(F)OC(C=O)C(C)C(O)C1F.
What is the InChIKey of methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate?
The InChIKey is PKLOPHSKTQYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O5/c1-4-5(3-12)16-9(11,8(14)15-2)7(10)6(4)13/h3-7,13H,1-2H3.
What are the key properties of methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate?
methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 238.19 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-6-formyl-4-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 90787107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).