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

C13H21FO2 — CID 163679906

IUPAC(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(CC3CC(F)C[C@@H]3C2)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/t9-,10?,11?/m1/s1
InChIKeyJJYKECAJWHOLKM-KPPDAEKUSA-N
MW228.31 g/mol
LogP2.91
Rot. Bonds

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

(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 163679906) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID163679906
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name(3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCC1(C)COC2(CC3CC(F)C[C@@H]3C2)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/t9-,10?,11?/m1/s1
InChIKeyJJYKECAJWHOLKM-KPPDAEKUSA-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

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Frequently Asked Questions

What is the IUPAC name of (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 163679906) is (3'aS)-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 (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for (3'aS)-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)C[C@@H]3C2)OC1.
What is the InChIKey of (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is JJYKECAJWHOLKM-KPPDAEKUSA-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/t9-,10?,11?/m1/s1.
What are the key properties of (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
(3'aS)-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 (3'aS)-2'-fluoro-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 163679906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).