methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

C17H26F2O7 — CID 118300218

IUPACmethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(F)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C17H26F2O7/c1-7-12(24-10(4)20)14(25-11(5)21)13-8(2)9(3)15(18)17(19,26-13)16(22)23-6/h8-9,12-15H,7H2,1-6H3/t8?,9?,12-,13?,14-,15?,17?/m1/s1
InChIKeyWBRIBGLCGYAZCY-QNWPTCCKSA-N
MW380.38 g/mol
LogP2.11
Rot. Bonds6

About methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate

methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (PubChem CID 118300218) has the molecular formula C17H26F2O7 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
PubChem CID118300218
Molecular FormulaC17H26F2O7
Molecular Weight380.38 g/mol
Exact Mass380.16
IUPAC Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(F)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C17H26F2O7/c1-7-12(24-10(4)20)14(25-11(5)21)13-8(2)9(3)15(18)17(19,26-13)16(22)23-6/h8-9,12-15H,7H2,1-6H3/t8?,9?,12-,13?,14-,15?,17?/m1/s1
InChIKeyWBRIBGLCGYAZCY-QNWPTCCKSA-N
XLogP2.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate (CID 118300218) is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(F)(C(=O)OC)C(F)C(C)C1C.
What is the InChIKey of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
The InChIKey is WBRIBGLCGYAZCY-QNWPTCCKSA-N. The full InChI is InChI=1S/C17H26F2O7/c1-7-12(24-10(4)20)14(25-11(5)21)13-8(2)9(3)15(18)17(19,26-13)16(22)23-6/h8-9,12-15H,7H2,1-6H3/t8?,9?,12-,13?,14-,15?,17?/m1/s1.
What are the key properties of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate?
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118300218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).