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

C18H30O7 — CID 15694781

About [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15694781) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 15694781
• Molecular Formula: C18H30O7
• Molecular Weight: 358.43 g/mol
• Exact Mass: 358.20
• IUPAC Name: [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC1(C)O[C@H]2O[C@H](COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2O1
• InChI: InChI=1S/C18H30O7/c1-16(2,3)14(19)21-9-10-11(23-15(20)17(4,5)6)12-13(22-10)25-18(7,8)24-12/h10-13H,9H2,1-8H3/t10-,11+,12-,13-/m1/s1
• InChIKey: YHFFWVROODEFBR-YVECIDJPSA-N
• XLogP: 2.41
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.43
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (CID 15694781) is [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-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](OC(=O)C(C)(C)C)[C@H]2O1.

What is the InChIKey of [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is YHFFWVROODEFBR-YVECIDJPSA-N. The full InChI is InChI=1S/C18H30O7/c1-16(2,3)14(19)21-9-10-11(23-15(20)17(4,5)6)12-13(22-10)25-18(7,8)24-12/h10-13H,9H2,1-8H3/t10-,11+,12-,13-/m1/s1.

What are the key properties of [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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-(2,2-dimethylpropanoyloxy)-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 358.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5R,6S,6aR)-6-(2,2-dimethylpropanoyloxy)-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 15694781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).