(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid

C10H13FO5 — CID 67024408

IUPAC(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@@]1(C)[C@@]2(F)C(=O)O
InChIInChI=1S/C10H13FO5/c1-4(12)16-6-3-5(13)7-9(6,2)10(7,11)8(14)15/h5-7,13H,3H2,1-2H3,(H,14,15)/t5-,6+,7+,9-,10-/m0/s1
InChIKeyIOTICDLDCGFYTF-QZVGIAGTSA-N
MW232.21 g/mol
LogP0.11
Rot. Bonds2

About (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid

(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 67024408) has the molecular formula C10H13FO5 and a molecular weight of 232.21 g/mol. Its IUPAC name is (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID67024408
Molecular FormulaC10H13FO5
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Name(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@@]1(C)[C@@]2(F)C(=O)O
InChIInChI=1S/C10H13FO5/c1-4(12)16-6-3-5(13)7-9(6,2)10(7,11)8(14)15/h5-7,13H,3H2,1-2H3,(H,14,15)/t5-,6+,7+,9-,10-/m0/s1
InChIKeyIOTICDLDCGFYTF-QZVGIAGTSA-N
XLogP0.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid (CID 67024408) is (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid is CC(=O)O[C@@H]1C[C@H](O)[C@@H]2[C@@]1(C)[C@@]2(F)C(=O)O.
What is the InChIKey of (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is IOTICDLDCGFYTF-QZVGIAGTSA-N. The full InChI is InChI=1S/C10H13FO5/c1-4(12)16-6-3-5(13)7-9(6,2)10(7,11)8(14)15/h5-7,13H,3H2,1-2H3,(H,14,15)/t5-,6+,7+,9-,10-/m0/s1.
What are the key properties of (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 232.21 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6R)-2-acetyloxy-6-fluoro-4-hydroxy-1-methylbicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 67024408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).