(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]

C11H14F2O3 — CID 139190039

IUPAC(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]
SMILESCC1(C)OC[C@]2(O1)C(F)(F)[C@@H]1C=C[C@@]2(C)O1
InChIInChI=1S/C11H14F2O3/c1-8(2)14-6-10(16-8)9(3)5-4-7(15-9)11(10,12)13/h4-5,7H,6H2,1-3H3/t7-,9+,10+/m0/s1
InChIKeyVGWXWKCCZINOPQ-FXBDTBDDSA-N
MW232.23 g/mol
LogP1.87
Rot. Bonds

About (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]

(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] (PubChem CID 139190039) has the molecular formula C11H14F2O3 and a molecular weight of 232.23 g/mol. Its IUPAC name is (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene].

Molecular Properties

Compound Name(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]
PubChem CID139190039
Molecular FormulaC11H14F2O3
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]
SMILESCC1(C)OC[C@]2(O1)C(F)(F)[C@@H]1C=C[C@@]2(C)O1
InChIInChI=1S/C11H14F2O3/c1-8(2)14-6-10(16-8)9(3)5-4-7(15-9)11(10,12)13/h4-5,7H,6H2,1-3H3/t7-,9+,10+/m0/s1
InChIKeyVGWXWKCCZINOPQ-FXBDTBDDSA-N
XLogP1.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]?
The IUPAC name of (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] (CID 139190039) is (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene].
What is the SMILES notation for (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]?
The canonical SMILES for (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] is CC1(C)OC[C@]2(O1)C(F)(F)[C@@H]1C=C[C@@]2(C)O1.
What is the InChIKey of (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]?
The InChIKey is VGWXWKCCZINOPQ-FXBDTBDDSA-N. The full InChI is InChI=1S/C11H14F2O3/c1-8(2)14-6-10(16-8)9(3)5-4-7(15-9)11(10,12)13/h4-5,7H,6H2,1-3H3/t7-,9+,10+/m0/s1.
What are the key properties of (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene]?
(1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] has a molecular weight of 232.23 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,4'S)-5',5'-difluoro-1',2,2-trimethylspiro[1,3-dioxolane-4,6'-7-oxabicyclo[2.2.1]hept-2-ene] is sourced from PubChem (CID 139190039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).