ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C9H13FO5 — CID 102036018

IUPACethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](F)[C@H](O1)[C@H](CO)O2
InChIInChI=1S/C9H13FO5/c1-2-13-8(12)9-3-5(10)7(15-9)6(4-11)14-9/h5-7,11H,2-4H2,1H3/t5-,6-,7-,9-/m0/s1
InChIKeyUVADVYJEMXEAGV-AZRUVXNYSA-N
MW220.20 g/mol
LogP-0.24
Rot. Bonds3

About ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 102036018) has the molecular formula C9H13FO5 and a molecular weight of 220.20 g/mol. Its IUPAC name is ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID102036018
Molecular FormulaC9H13FO5
Molecular Weight220.20 g/mol
Exact Mass220.07
IUPAC Nameethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H](F)[C@H](O1)[C@H](CO)O2
InChIInChI=1S/C9H13FO5/c1-2-13-8(12)9-3-5(10)7(15-9)6(4-11)14-9/h5-7,11H,2-4H2,1H3/t5-,6-,7-,9-/m0/s1
InChIKeyUVADVYJEMXEAGV-AZRUVXNYSA-N
XLogP-0.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 102036018) is ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)[C@]12C[C@H](F)[C@H](O1)[C@H](CO)O2.
What is the InChIKey of ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is UVADVYJEMXEAGV-AZRUVXNYSA-N. The full InChI is InChI=1S/C9H13FO5/c1-2-13-8(12)9-3-5(10)7(15-9)6(4-11)14-9/h5-7,11H,2-4H2,1H3/t5-,6-,7-,9-/m0/s1.
What are the key properties of ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 220.20 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4R,5S)-5-fluoro-3-(hydroxymethyl)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 102036018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).