(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C9H15FO3 — CID 177073116

IUPAC(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@H]1[C@H](O)[C@@H]2CO[C@@H](O2)[C@@H]1F
InChIInChI=1S/C9H15FO3/c1-4(2)6-7(10)9-12-3-5(13-9)8(6)11/h4-9,11H,3H2,1-2H3/t5-,6+,7+,8+,9-/m0/s1
InChIKeyNTCRNJVUHKCDJT-CBHQDSPSSA-N
MW190.21 g/mol
LogP0.71
Rot. Bonds1

About (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 177073116) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID177073116
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Name(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@H]1[C@H](O)[C@@H]2CO[C@@H](O2)[C@@H]1F
InChIInChI=1S/C9H15FO3/c1-4(2)6-7(10)9-12-3-5(13-9)8(6)11/h4-9,11H,3H2,1-2H3/t5-,6+,7+,8+,9-/m0/s1
InChIKeyNTCRNJVUHKCDJT-CBHQDSPSSA-N
XLogP0.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 177073116) is (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)[C@H]1[C@H](O)[C@@H]2CO[C@@H](O2)[C@@H]1F.
What is the InChIKey of (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is NTCRNJVUHKCDJT-CBHQDSPSSA-N. The full InChI is InChI=1S/C9H15FO3/c1-4(2)6-7(10)9-12-3-5(13-9)8(6)11/h4-9,11H,3H2,1-2H3/t5-,6+,7+,8+,9-/m0/s1.
What are the key properties of (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 190.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5S)-4-fluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 177073116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).