propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate

C17H26O7 — CID 139188788

IUPACpropan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
SMILESCCO[C@@H]1C[C@@H]2CC(=O)[C@H]3OC(C)(C)O[C@]3(C(=O)OC(C)C)[C@@H]2O1
InChIInChI=1S/C17H26O7/c1-6-20-12-8-10-7-11(18)14-17(13(10)22-12,15(19)21-9(2)3)24-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t10-,12-,13+,14+,17+/m0/s1
InChIKeyKPZIWLNILQLACB-XWTLOZPGSA-N
MW342.39 g/mol
LogP1.57
Rot. Bonds4

About propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate

propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate (PubChem CID 139188788) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
PubChem CID139188788
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Namepropan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate
SMILESCCO[C@@H]1C[C@@H]2CC(=O)[C@H]3OC(C)(C)O[C@]3(C(=O)OC(C)C)[C@@H]2O1
InChIInChI=1S/C17H26O7/c1-6-20-12-8-10-7-11(18)14-17(13(10)22-12,15(19)21-9(2)3)24-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t10-,12-,13+,14+,17+/m0/s1
InChIKeyKPZIWLNILQLACB-XWTLOZPGSA-N
XLogP1.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate?
The IUPAC name of propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate (CID 139188788) is propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate.
What is the SMILES notation for propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate?
The canonical SMILES for propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate is CCO[C@@H]1C[C@@H]2CC(=O)[C@H]3OC(C)(C)O[C@]3(C(=O)OC(C)C)[C@@H]2O1.
What is the InChIKey of propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate?
The InChIKey is KPZIWLNILQLACB-XWTLOZPGSA-N. The full InChI is InChI=1S/C17H26O7/c1-6-20-12-8-10-7-11(18)14-17(13(10)22-12,15(19)21-9(2)3)24-16(4,5)23-14/h9-10,12-14H,6-8H2,1-5H3/t10-,12-,13+,14+,17+/m0/s1.
What are the key properties of propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate?
propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aS,5aR,7S,8aR,8bR)-7-ethoxy-2,2-dimethyl-4-oxo-3a,5,5a,6,7,8a-hexahydro-[1,3]dioxolo[4,5-g][1]benzofuran-8b-carboxylate is sourced from PubChem (CID 139188788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).