2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

C13H21FO2 — CID 135240028

IUPAC2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(CC3CC(F)CC3C2)OC1
InChIInChI=1S/C13H21FO2/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11H,3-8H2,1-2H3
InChIKeyJJYKECAJWHOLKM-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.91
Rot. Bonds

About 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 135240028) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID135240028
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(CC3CC(F)CC3C2)OC1
InChIInChI=1S/C13H21FO2/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11H,3-8H2,1-2H3
InChIKeyJJYKECAJWHOLKM-UHFFFAOYSA-N
XLogP2.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] with MolForge

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Related Compounds

(3aR,6aS)-5,5-difluoro-5',5'-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxane]
CID 141526300
(3'aS,6'aR)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 146257014
(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 163679906
2-Ethoxy-5,5-difluoro-2-methoxy-1,3,3a,4,6,6a-hexahydropentalene
CID 170592454
5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 167097593
(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 10922674
2-(2-Methoxypropan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 70400618
2-(2-methoxypropan-2-yloxy)-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 70492326
spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 89613462
(3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 90136981
2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 123325095
1-(2-Methoxypropan-2-yloxy)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 140344792

Frequently Asked Questions

What is the IUPAC name of 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 135240028) is 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is CC1(C)COC2(CC3CC(F)CC3C2)OC1.
What is the InChIKey of 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is JJYKECAJWHOLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11H,3-8H2,1-2H3.
What are the key properties of 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 228.31 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 135240028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).