[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate

C14H19FO10 — CID 56633020

IUPAC[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)F)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19FO10/c1-6(17)13(24-8(3)19,11(22)10(21)5-16)14(7(2)18,12(15)23)25-9(4)20/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyXNRXYWWNBISZJW-RFHZTLPTSA-N
MW366.29 g/mol
LogP-2.02
Rot. Bonds9

About [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate

[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate (PubChem CID 56633020) has the molecular formula C14H19FO10 and a molecular weight of 366.29 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate
PubChem CID56633020
Molecular FormulaC14H19FO10
Molecular Weight366.29 g/mol
Exact Mass366.10
IUPAC Name[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate
SMILESCC(=O)O[C@@](C(C)=O)(C(=O)F)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H19FO10/c1-6(17)13(24-8(3)19,11(22)10(21)5-16)14(7(2)18,12(15)23)25-9(4)20/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1
InChIKeyXNRXYWWNBISZJW-RFHZTLPTSA-N
XLogP-2.02
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate (CID 56633020) is [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate is CC(=O)O[C@@](C(C)=O)(C(=O)F)[C@](OC(C)=O)(C(C)=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate?
The InChIKey is XNRXYWWNBISZJW-RFHZTLPTSA-N. The full InChI is InChI=1S/C14H19FO10/c1-6(17)13(24-8(3)19,11(22)10(21)5-16)14(7(2)18,12(15)23)25-9(4)20/h10-11,16,21-22H,5H2,1-4H3/t10-,11-,13+,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate?
[(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate has a molecular weight of 366.29 g/mol, XLogP of -2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-4-acetyl-5-acetyloxy-5-carbonofluoridoyl-1,2,3-trihydroxy-6-oxoheptan-4-yl] acetate is sourced from PubChem (CID 56633020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).