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

C19H29FO9 — CID 118300215

IUPACmethyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(OC(C)=O)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C19H29FO9/c1-8-14(26-11(4)21)16(27-12(5)22)15-9(2)10(3)17(20)19(29-15,18(24)25-7)28-13(6)23/h9-10,14-17H,8H2,1-7H3/t9?,10?,14-,15?,16-,17?,19?/m1/s1
InChIKeyJTNCJUCUBOVOOL-DKNOUPPDSA-N
MW420.43 g/mol
LogP1.70
Rot. Bonds7

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

methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate (PubChem CID 118300215) has the molecular formula C19H29FO9 and a molecular weight of 420.43 g/mol. Its IUPAC name is methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
PubChem CID118300215
Molecular FormulaC19H29FO9
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC Namemethyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(OC(C)=O)(C(=O)OC)C(F)C(C)C1C
InChIInChI=1S/C19H29FO9/c1-8-14(26-11(4)21)16(27-12(5)22)15-9(2)10(3)17(20)19(29-15,18(24)25-7)28-13(6)23/h9-10,14-17H,8H2,1-7H3/t9?,10?,14-,15?,16-,17?,19?/m1/s1
InChIKeyJTNCJUCUBOVOOL-DKNOUPPDSA-N
XLogP1.70
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate (CID 118300215) is methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(OC(C)=O)(C(=O)OC)C(F)C(C)C1C.
What is the InChIKey of methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate?
The InChIKey is JTNCJUCUBOVOOL-DKNOUPPDSA-N. The full InChI is InChI=1S/C19H29FO9/c1-8-14(26-11(4)21)16(27-12(5)22)15-9(2)10(3)17(20)19(29-15,18(24)25-7)28-13(6)23/h9-10,14-17H,8H2,1-7H3/t9?,10?,14-,15?,16-,17?,19?/m1/s1.
What are the key properties of methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate?
methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-3-fluoro-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 118300215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).