(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one

C7H9FO3 — CID 53375849

IUPAC(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@H](CO)[C@@H]2CC[C@]12F
InChIInChI=1S/C7H9FO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5+,7+/m0/s1
InChIKeyJFOSLMDPDSHAHN-HBPOCXIASA-N
MW160.14 g/mol
LogP0.02
Rot. Bonds1

About (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one

(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 53375849) has the molecular formula C7H9FO3 and a molecular weight of 160.14 g/mol. Its IUPAC name is (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID53375849
Molecular FormulaC7H9FO3
Molecular Weight160.14 g/mol
Exact Mass160.05
IUPAC Name(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@H](CO)[C@@H]2CC[C@]12F
InChIInChI=1S/C7H9FO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5+,7+/m0/s1
InChIKeyJFOSLMDPDSHAHN-HBPOCXIASA-N
XLogP0.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.14
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S,5R)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375848
(1R,5S,6S,7S)-6,7-dihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.2.0]heptan-3-one
CID 11332753
(1R*,5S*,6S*,7R*)-6,7-Dihydroxy-6-hydroxymethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 101472104
(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 10351909
(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 11008010
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390776
3-Oxabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76225564
(1S,4S,5R)-4-(hydroxymethyl)-6,6,7,7-tetramethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 21763616
(1R,4S,5S)-4-(hydroxymethyl)-6,6,7,7-tetramethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 21763617
(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375850
(1R,4S,5S)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375851
rac-(1R,2R,5S)-3-oxabicyclo[3.2.0]heptane-2-carboxylic acid
CID 55300627

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (CID 53375849) is (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is O=C1O[C@H](CO)[C@@H]2CC[C@]12F.
What is the InChIKey of (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is JFOSLMDPDSHAHN-HBPOCXIASA-N. The full InChI is InChI=1S/C7H9FO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5+,7+/m0/s1.
What are the key properties of (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 160.14 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 53375849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).