(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C9H14F2O3 — CID 177073261

IUPAC(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1C[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2
InChIInChI=1S/C9H14F2O3/c1-4(2)5-3-6-13-8(7(5)12)9(10,11)14-6/h4-8,12H,3H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyWXOGNPSSUQKYEK-FKSUSPILSA-N
MW208.20 g/mol
LogP1.36
Rot. Bonds1

About (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 177073261) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID177073261
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Name(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1C[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2
InChIInChI=1S/C9H14F2O3/c1-4(2)5-3-6-13-8(7(5)12)9(10,11)14-6/h4-8,12H,3H2,1-2H3/t5-,6+,7-,8+/m0/s1
InChIKeyWXOGNPSSUQKYEK-FKSUSPILSA-N
XLogP1.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 177073261) is (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)[C@@H]1C[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2.
What is the InChIKey of (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is WXOGNPSSUQKYEK-FKSUSPILSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-4(2)5-3-6-13-8(7(5)12)9(10,11)14-6/h4-8,12H,3H2,1-2H3/t5-,6+,7-,8+/m0/s1.
What are the key properties of (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 208.20 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 177073261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).