methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C10H11FO5 — CID 52950329

IUPACmethyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(F)[C@@H]2[C@@H](OC(C)=O)CC(=O)[C@@H]21
InChIInChI=1S/C10H11FO5/c1-4(12)16-6-3-5(13)7-8(6)10(7,11)9(14)15-2/h6-8H,3H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyMMWXFUZWILZFHX-OORONAJNSA-N
MW230.19 g/mol
LogP0.02
Rot. Bonds2

About methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 52950329) has the molecular formula C10H11FO5 and a molecular weight of 230.19 g/mol. Its IUPAC name is methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID52950329
Molecular FormulaC10H11FO5
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Namemethyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(F)[C@@H]2[C@@H](OC(C)=O)CC(=O)[C@@H]21
InChIInChI=1S/C10H11FO5/c1-4(12)16-6-3-5(13)7-8(6)10(7,11)9(14)15-2/h6-8H,3H2,1-2H3/t6-,7-,8+,10-/m0/s1
InChIKeyMMWXFUZWILZFHX-OORONAJNSA-N
XLogP0.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 52950329) is methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@]1(F)[C@@H]2[C@@H](OC(C)=O)CC(=O)[C@@H]21.
What is the InChIKey of methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is MMWXFUZWILZFHX-OORONAJNSA-N. The full InChI is InChI=1S/C10H11FO5/c1-4(12)16-6-3-5(13)7-8(6)10(7,11)9(14)15-2/h6-8H,3H2,1-2H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 230.19 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,6R)-2-acetyloxy-6-fluoro-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 52950329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).