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

C11H16F2O3 — CID 176685533

IUPAC(1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=C[C@@H]1[C@@H]2O[C@H]([C@@H](O)[C@@H]1C(C)C)C(F)(F)O2
InChIInChI=1S/C11H16F2O3/c1-4-6-7(5(2)3)8(14)9-11(12,13)16-10(6)15-9/h4-10,14H,1H2,2-3H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyCUCJHBFUHUKDGD-SQXHDICFSA-N
MW234.24 g/mol
LogP1.77
Rot. Bonds2

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

(1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 176685533) has the molecular formula C11H16F2O3 and a molecular weight of 234.24 g/mol. Its IUPAC name is (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID176685533
Molecular FormulaC11H16F2O3
Molecular Weight234.24 g/mol
Exact Mass234.11
IUPAC Name(1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESC=C[C@@H]1[C@@H]2O[C@H]([C@@H](O)[C@@H]1C(C)C)C(F)(F)O2
InChIInChI=1S/C11H16F2O3/c1-4-6-7(5(2)3)8(14)9-11(12,13)16-10(6)15-9/h4-10,14H,1H2,2-3H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyCUCJHBFUHUKDGD-SQXHDICFSA-N
XLogP1.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-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)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 176685533) is (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is C=C[C@@H]1[C@@H]2O[C@H]([C@@H](O)[C@@H]1C(C)C)C(F)(F)O2.
What is the InChIKey of (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is CUCJHBFUHUKDGD-SQXHDICFSA-N. The full InChI is InChI=1S/C11H16F2O3/c1-4-6-7(5(2)3)8(14)9-11(12,13)16-10(6)15-9/h4-10,14H,1H2,2-3H3/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of (1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2S,3R,4S,5R)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 234.24 g/mol, XLogP of 1.77, 2 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)-4-ethenyl-7,7-difluoro-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 176685533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).