methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate

C13H17FO9 — CID 155931416

IUPACmethyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](F)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10?,11?,12-/m0/s1
InChIKeyNPDOQHRDULJWTJ-CTWIGJCISA-N
MW336.27 g/mol
LogP-0.35
Rot. Bonds4

About methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate

methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate (PubChem CID 155931416) has the molecular formula C13H17FO9 and a molecular weight of 336.27 g/mol. Its IUPAC name is methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
PubChem CID155931416
Molecular FormulaC13H17FO9
Molecular Weight336.27 g/mol
Exact Mass336.09
IUPAC Namemethyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](F)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10?,11?,12-/m0/s1
InChIKeyNPDOQHRDULJWTJ-CTWIGJCISA-N
XLogP-0.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 5-0.35
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 (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate?
The IUPAC name of methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate (CID 155931416) is methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate?
The canonical SMILES for methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate is COC(=O)C1O[C@H](F)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate?
The InChIKey is NPDOQHRDULJWTJ-CTWIGJCISA-N. The full InChI is InChI=1S/C13H17FO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10?,11?,12-/m0/s1.
What are the key properties of methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate?
methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate has a molecular weight of 336.27 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate is sourced from PubChem (CID 155931416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).