(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol

C11H18F2O2 — CID 176685438

IUPAC(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@H](C)[C@H]2CC(F)(F)[C@H](O2)[C@H]1O
InChIInChI=1S/C11H18F2O2/c1-5(2)8-6(3)7-4-11(12,13)10(15-7)9(8)14/h5-10,14H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1
InChIKeyDHOKMYMZDKLJLQ-GRDBIXFFSA-N
MW220.26 g/mol
LogP2.06
Rot. Bonds1

About (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol

(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol (PubChem CID 176685438) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol
PubChem CID176685438
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@H](C)[C@H]2CC(F)(F)[C@H](O2)[C@H]1O
InChIInChI=1S/C11H18F2O2/c1-5(2)8-6(3)7-4-11(12,13)10(15-7)9(8)14/h5-10,14H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1
InChIKeyDHOKMYMZDKLJLQ-GRDBIXFFSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol (CID 176685438) is (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol is CC(C)[C@@H]1[C@H](C)[C@H]2CC(F)(F)[C@H](O2)[C@H]1O.
What is the InChIKey of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol?
The InChIKey is DHOKMYMZDKLJLQ-GRDBIXFFSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-5(2)8-6(3)7-4-11(12,13)10(15-7)9(8)14/h5-10,14H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1.
What are the key properties of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol?
(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol has a molecular weight of 220.26 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 176685438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).