[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate

C15H19FO10 — CID 90145991

IUPAC[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1OCC([C@H]2O[C@@H]3OC(C)O[C@@H]3[C@H]2OC(=O)C2(F)COC(=O)OC2)O1
InChIInChI=1S/C15H19FO10/c1-6-19-3-8(22-6)9-10(11-12(25-9)24-7(2)23-11)26-13(17)15(16)4-20-14(18)21-5-15/h6-12H,3-5H2,1-2H3/t6?,7?,8?,9-,10+,11-,12+/m1/s1
InChIKeyCUKVFEXECFEKCR-CMVNFRNDSA-N
MW378.31 g/mol
LogP0.02
Rot. Bonds3

About [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate

[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 90145991) has the molecular formula C15H19FO10 and a molecular weight of 378.31 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID90145991
Molecular FormulaC15H19FO10
Molecular Weight378.31 g/mol
Exact Mass378.10
IUPAC Name[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1OCC([C@H]2O[C@@H]3OC(C)O[C@@H]3[C@H]2OC(=O)C2(F)COC(=O)OC2)O1
InChIInChI=1S/C15H19FO10/c1-6-19-3-8(22-6)9-10(11-12(25-9)24-7(2)23-11)26-13(17)15(16)4-20-14(18)21-5-15/h6-12H,3-5H2,1-2H3/t6?,7?,8?,9-,10+,11-,12+/m1/s1
InChIKeyCUKVFEXECFEKCR-CMVNFRNDSA-N
XLogP0.02
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate (CID 90145991) is [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate is CC1OCC([C@H]2O[C@@H]3OC(C)O[C@@H]3[C@H]2OC(=O)C2(F)COC(=O)OC2)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is CUKVFEXECFEKCR-CMVNFRNDSA-N. The full InChI is InChI=1S/C15H19FO10/c1-6-19-3-8(22-6)9-10(11-12(25-9)24-7(2)23-11)26-13(17)15(16)4-20-14(18)21-5-15/h6-12H,3-5H2,1-2H3/t6?,7?,8?,9-,10+,11-,12+/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate?
[(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2-methyl-5-(2-methyl-1,3-dioxolan-4-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-fluoro-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 90145991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).