[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

C15H15NO5 — CID 11392114

IUPAC[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C#N)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C15H15NO5/c1-15(2)20-12-11(10(8-16)18-14(12)21-15)19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14H,1-2H3/t10-,11+,12-,14-/m1/s1
InChIKeyHROBGFRKGLVXDL-GFQSEFKGSA-N
MW289.29 g/mol
LogP1.61
Rot. Bonds2

About [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate

[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (PubChem CID 11392114) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
PubChem CID11392114
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
SMILESCC1(C)O[C@H]2O[C@H](C#N)[C@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C15H15NO5/c1-15(2)20-12-11(10(8-16)18-14(12)21-15)19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14H,1-2H3/t10-,11+,12-,14-/m1/s1
InChIKeyHROBGFRKGLVXDL-GFQSEFKGSA-N
XLogP1.61
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate (CID 11392114) is [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is CC1(C)O[C@H]2O[C@H](C#N)[C@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
The InChIKey is HROBGFRKGLVXDL-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H15NO5/c1-15(2)20-12-11(10(8-16)18-14(12)21-15)19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14H,1-2H3/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate?
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate has a molecular weight of 289.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate is sourced from PubChem (CID 11392114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).