(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C7H11FO4 — CID 59751362

IUPAC(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@]12OC[C@H](OC1CF)[C@@H]2O
InChIInChI=1S/C7H11FO4/c8-1-5-7(3-9)6(10)4(12-5)2-11-7/h4-6,9-10H,1-3H2/t4-,5?,6-,7-/m0/s1
InChIKeyYLVOOIQIEUEWRC-SHXUCJRQSA-N
MW178.16 g/mol
LogP-1.15
Rot. Bonds2

About (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 59751362) has the molecular formula C7H11FO4 and a molecular weight of 178.16 g/mol. Its IUPAC name is (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID59751362
Molecular FormulaC7H11FO4
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Name(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESOC[C@]12OC[C@H](OC1CF)[C@@H]2O
InChIInChI=1S/C7H11FO4/c8-1-5-7(3-9)6(10)4(12-5)2-11-7/h4-6,9-10H,1-3H2/t4-,5?,6-,7-/m0/s1
InChIKeyYLVOOIQIEUEWRC-SHXUCJRQSA-N
XLogP-1.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 59751362) is (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is OC[C@]12OC[C@H](OC1CF)[C@@H]2O.
What is the InChIKey of (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is YLVOOIQIEUEWRC-SHXUCJRQSA-N. The full InChI is InChI=1S/C7H11FO4/c8-1-5-7(3-9)6(10)4(12-5)2-11-7/h4-6,9-10H,1-3H2/t4-,5?,6-,7-/m0/s1.
What are the key properties of (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 178.16 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-6-(fluoromethyl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 59751362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).