(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C10H16F2O3 — CID 177073297

IUPAC(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@H](C)[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2
InChIInChI=1S/C10H16F2O3/c1-4(2)6-5(3)9-14-8(7(6)13)10(11,12)15-9/h4-9,13H,1-3H3/t5-,6+,7-,8+,9+/m0/s1
InChIKeyGZPLNZIKNJFRAB-KVEIKIFDSA-N
MW222.23 g/mol
LogP1.60
Rot. Bonds1

About (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 177073297) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID177073297
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC(C)[C@@H]1[C@H](C)[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2
InChIInChI=1S/C10H16F2O3/c1-4(2)6-5(3)9-14-8(7(6)13)10(11,12)15-9/h4-9,13H,1-3H3/t5-,6+,7-,8+,9+/m0/s1
InChIKeyGZPLNZIKNJFRAB-KVEIKIFDSA-N
XLogP1.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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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-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 177073297) is (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[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-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC(C)[C@@H]1[C@H](C)[C@@H]2O[C@H]([C@H]1O)C(F)(F)O2.
What is the InChIKey of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is GZPLNZIKNJFRAB-KVEIKIFDSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-4(2)6-5(3)9-14-8(7(6)13)10(11,12)15-9/h4-9,13H,1-3H3/t5-,6+,7-,8+,9+/m0/s1.
What are the key properties of (1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,3R,4S,5R)-7,7-difluoro-4-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 222.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 177073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).