[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate

C18H29FO9 — CID 166912396

IUPAC[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
SMILESCOC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)[C@@H](F)COC(C)=O
InChIInChI=1S/C18H29FO9/c1-9(15(19)8-25-11(3)20)16(26-12(4)21)18(28-14(6)23)17(10(2)24-7)27-13(5)22/h9-10,15-18H,8H2,1-7H3/t9?,10?,15-,16?,17?,18?/m0/s1
InChIKeySONAQAQDUZPVAW-FBYCWFPTSA-N
MW408.42 g/mol
LogP1.35
Rot. Bonds11

About [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate

[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate (PubChem CID 166912396) has the molecular formula C18H29FO9 and a molecular weight of 408.42 g/mol. Its IUPAC name is [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate.

Molecular Properties

Compound Name[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
PubChem CID166912396
Molecular FormulaC18H29FO9
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
SMILESCOC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)[C@@H](F)COC(C)=O
InChIInChI=1S/C18H29FO9/c1-9(15(19)8-25-11(3)20)16(26-12(4)21)18(28-14(6)23)17(10(2)24-7)27-13(5)22/h9-10,15-18H,8H2,1-7H3/t9?,10?,15-,16?,17?,18?/m0/s1
InChIKeySONAQAQDUZPVAW-FBYCWFPTSA-N
XLogP1.35
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.35
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 [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate?
The IUPAC name of [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate (CID 166912396) is [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate.
What is the SMILES notation for [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate?
The canonical SMILES for [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate is COC(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)[C@@H](F)COC(C)=O.
What is the InChIKey of [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate?
The InChIKey is SONAQAQDUZPVAW-FBYCWFPTSA-N. The full InChI is InChI=1S/C18H29FO9/c1-9(15(19)8-25-11(3)20)16(26-12(4)21)18(28-14(6)23)17(10(2)24-7)27-13(5)22/h9-10,15-18H,8H2,1-7H3/t9?,10?,15-,16?,17?,18?/m0/s1.
What are the key properties of [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate?
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate has a molecular weight of 408.42 g/mol, XLogP of 1.35, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate is sourced from PubChem (CID 166912396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).