methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate

C14H19FO9 — CID 123252871

IUPACmethyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate
SMILESCOC(=O)CC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)21-11-9(5-10(19)20-4)24-14(15)13(23-8(3)18)12(11)22-7(2)17/h9,11-14H,5H2,1-4H3
InChIKeyPCWGWBKTJHTDMJ-UHFFFAOYSA-N
MW350.30 g/mol
LogP0.04
Rot. Bonds5

About methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate

methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate (PubChem CID 123252871) has the molecular formula C14H19FO9 and a molecular weight of 350.30 g/mol. Its IUPAC name is methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate
PubChem CID123252871
Molecular FormulaC14H19FO9
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Namemethyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate
SMILESCOC(=O)CC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H19FO9/c1-6(16)21-11-9(5-10(19)20-4)24-14(15)13(23-8(3)18)12(11)22-7(2)17/h9,11-14H,5H2,1-4H3
InChIKeyPCWGWBKTJHTDMJ-UHFFFAOYSA-N
XLogP0.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 50.04
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-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate?
The IUPAC name of methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate (CID 123252871) is methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate.
What is the SMILES notation for methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate?
The canonical SMILES for methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate is COC(=O)CC1OC(F)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate?
The InChIKey is PCWGWBKTJHTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO9/c1-6(16)21-11-9(5-10(19)20-4)24-14(15)13(23-8(3)18)12(11)22-7(2)17/h9,11-14H,5H2,1-4H3.
What are the key properties of methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate?
methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate has a molecular weight of 350.30 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4,5-triacetyloxy-6-fluorooxan-2-yl)acetate is sourced from PubChem (CID 123252871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).