[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate

C13H19FO8 — CID 11782234

IUPAC[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19FO8/c1-6(15)19-5-9-10(14)11(20-7(2)16)12(21-8(3)17)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyDMXZHMAFWXQZAQ-SJHCENCUSA-N
MW322.29 g/mol
LogP0.12
Rot. Bonds5

About [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 11782234) has the molecular formula C13H19FO8 and a molecular weight of 322.29 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
PubChem CID11782234
Molecular FormulaC13H19FO8
Molecular Weight322.29 g/mol
Exact Mass322.11
IUPAC Name[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H19FO8/c1-6(15)19-5-9-10(14)11(20-7(2)16)12(21-8(3)17)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1
InChIKeyDMXZHMAFWXQZAQ-SJHCENCUSA-N
XLogP0.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate (CID 11782234) is [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is DMXZHMAFWXQZAQ-SJHCENCUSA-N. The full InChI is InChI=1S/C13H19FO8/c1-6(15)19-5-9-10(14)11(20-7(2)16)12(21-8(3)17)13(18-4)22-9/h9-13H,5H2,1-4H3/t9-,10+,11+,12-,13+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 322.29 g/mol, XLogP of 0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11782234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).