methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate

C17H23FO11 — CID 89473167

IUPACmethyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C17H23FO11/c1-8(19)25-7-13(27-10(3)21)15-14(28-11(4)22)12(26-9(2)20)6-17(18,29-15)16(23)24-5/h12-15H,6-7H2,1-5H3/t12-,13-,14-,15?,17-/m1/s1
InChIKeyMJHKBBDHXVGEPM-FQAZMDJZSA-N
MW422.36 g/mol
LogP-0.03
Rot. Bonds7

About methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate

methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate (PubChem CID 89473167) has the molecular formula C17H23FO11 and a molecular weight of 422.36 g/mol. Its IUPAC name is methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate
PubChem CID89473167
Molecular FormulaC17H23FO11
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Namemethyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate
SMILESCOC(=O)[C@@]1(F)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C17H23FO11/c1-8(19)25-7-13(27-10(3)21)15-14(28-11(4)22)12(26-9(2)20)6-17(18,29-15)16(23)24-5/h12-15H,6-7H2,1-5H3/t12-,13-,14-,15?,17-/m1/s1
InChIKeyMJHKBBDHXVGEPM-FQAZMDJZSA-N
XLogP-0.03
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate?
The IUPAC name of methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate (CID 89473167) is methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate?
The canonical SMILES for methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate is COC(=O)[C@@]1(F)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate?
The InChIKey is MJHKBBDHXVGEPM-FQAZMDJZSA-N. The full InChI is InChI=1S/C17H23FO11/c1-8(19)25-7-13(27-10(3)21)15-14(28-11(4)22)12(26-9(2)20)6-17(18,29-15)16(23)24-5/h12-15H,6-7H2,1-5H3/t12-,13-,14-,15?,17-/m1/s1.
What are the key properties of methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate?
methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate has a molecular weight of 422.36 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,5R)-4,5-diacetyloxy-6-[(1R)-1,2-diacetyloxyethyl]-2-fluorooxane-2-carboxylate is sourced from PubChem (CID 89473167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).