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

C17H27FO8 — CID 118300216

IUPACmethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(O)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C17H27FO8/c1-7-12(24-10(4)19)14(25-11(5)20)13-8(2)9(3)15(18)17(22,26-13)16(21)23-6/h8-9,12-15,22H,7H2,1-6H3/t8?,9?,12-,13?,14-,15?,17?/m1/s1
InChIKeyOTTICAKKTBMSTR-QNWPTCCKSA-N
MW378.39 g/mol
LogP1.13
Rot. Bonds6

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

methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate (PubChem CID 118300216) has the molecular formula C17H27FO8 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
PubChem CID118300216
Molecular FormulaC17H27FO8
Molecular Weight378.39 g/mol
Exact Mass378.17
IUPAC Namemethyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(O)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C17H27FO8/c1-7-12(24-10(4)19)14(25-11(5)20)13-8(2)9(3)15(18)17(22,26-13)16(21)23-6/h8-9,12-15,22H,7H2,1-6H3/t8?,9?,12-,13?,14-,15?,17?/m1/s1
InChIKeyOTTICAKKTBMSTR-QNWPTCCKSA-N
XLogP1.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate (CID 118300216) is methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(O)(C(=O)OC)C(F)C(C)C1C.
What is the InChIKey of methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
The InChIKey is OTTICAKKTBMSTR-QNWPTCCKSA-N. The full InChI is InChI=1S/C17H27FO8/c1-7-12(24-10(4)19)14(25-11(5)20)13-8(2)9(3)15(18)17(22,26-13)16(21)23-6/h8-9,12-15,22H,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]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate?
methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-2-hydroxy-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118300216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).