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

C16H28O7 — CID 134841642

IUPAC2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H28O7/c1-15(2,3)14(19)20-7-6-9-11(10(18)8-17)21-13-12(9)22-16(4,5)23-13/h9-13,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyMZCOJYMABVGLGA-UJPOAAIJSA-N
MW332.39 g/mol
LogP0.81
Rot. Bonds5

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

2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 134841642) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
PubChem CID134841642
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C16H28O7/c1-15(2,3)14(19)20-7-6-9-11(10(18)8-17)21-13-12(9)22-16(4,5)23-13/h9-13,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-,13-/m1/s1
InChIKeyMZCOJYMABVGLGA-UJPOAAIJSA-N
XLogP0.81
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate (CID 134841642) is 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](CCOC(=O)C(C)(C)C)[C@H]2O1.
What is the InChIKey of 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is MZCOJYMABVGLGA-UJPOAAIJSA-N. The full InChI is InChI=1S/C16H28O7/c1-15(2,3)14(19)20-7-6-9-11(10(18)8-17)21-13-12(9)22-16(4,5)23-13/h9-13,17-18H,6-8H2,1-5H3/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate?
2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 332.39 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134841642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).