[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate

C17H22O7 — CID 10404852

IUPAC[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(c2ccco2)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H22O7/c1-9(18)21-13-8-11(12-6-5-7-20-12)14(22-10(2)19)16-15(13)23-17(3,4)24-16/h5-7,11,13-16H,8H2,1-4H3/t11?,13-,14+,15+,16-/m0/s1
InChIKeyMAHRTBNTKUPUML-POLXFIJQSA-N
MW338.36 g/mol
LogP2.15
Rot. Bonds3

About [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate

[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 10404852) has the molecular formula C17H22O7 and a molecular weight of 338.36 g/mol. Its IUPAC name is [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID10404852
Molecular FormulaC17H22O7
Molecular Weight338.36 g/mol
Exact Mass338.14
IUPAC Name[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1CC(c2ccco2)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H22O7/c1-9(18)21-13-8-11(12-6-5-7-20-12)14(22-10(2)19)16-15(13)23-17(3,4)24-16/h5-7,11,13-16H,8H2,1-4H3/t11?,13-,14+,15+,16-/m0/s1
InChIKeyMAHRTBNTKUPUML-POLXFIJQSA-N
XLogP2.15
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate (CID 10404852) is [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@H]1CC(c2ccco2)[C@@H](OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is MAHRTBNTKUPUML-POLXFIJQSA-N. The full InChI is InChI=1S/C17H22O7/c1-9(18)21-13-8-11(12-6-5-7-20-12)14(22-10(2)19)16-15(13)23-17(3,4)24-16/h5-7,11,13-16H,8H2,1-4H3/t11?,13-,14+,15+,16-/m0/s1.
What are the key properties of [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 338.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aS)-7-acetyloxy-6-(furan-2-yl)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 10404852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).