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

C13H22O6 — CID 10754777

IUPAC[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H22O6/c1-12(2,3)11(15)16-6-7-8(14)9-10(17-7)19-13(4,5)18-9/h7-10,14H,6H2,1-5H3/t7-,8+,9-,10-/m1/s1
InChIKeyYCRRJNFECAYZMK-UTINFBMNSA-N
MW274.31 g/mol
LogP0.81
Rot. Bonds2

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

[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10754777) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID10754777
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H22O6/c1-12(2,3)11(15)16-6-7-8(14)9-10(17-7)19-13(4,5)18-9/h7-10,14H,6H2,1-5H3/t7-,8+,9-,10-/m1/s1
InChIKeyYCRRJNFECAYZMK-UTINFBMNSA-N
XLogP0.81
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (CID 10754777) is [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is CC1(C)O[C@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](O)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YCRRJNFECAYZMK-UTINFBMNSA-N. The full InChI is InChI=1S/C13H22O6/c1-12(2,3)11(15)16-6-7-8(14)9-10(17-7)19-13(4,5)18-9/h7-10,14H,6H2,1-5H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 274.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10754777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).