methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate

C11H16O6 — CID 10988505

IUPACmethyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O6/c1-11(2)16-7-5-15-10(13)6(9(7)17-11)4-8(12)14-3/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyPGNUTKIVYQXUKJ-ACLDMZEESA-N
MW244.24 g/mol
LogP0.24
Rot. Bonds2

About methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate

methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate (PubChem CID 10988505) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate
PubChem CID10988505
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H16O6/c1-11(2)16-7-5-15-10(13)6(9(7)17-11)4-8(12)14-3/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1
InChIKeyPGNUTKIVYQXUKJ-ACLDMZEESA-N
XLogP0.24
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-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 methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate?
The IUPAC name of methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate (CID 10988505) is methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate is COC(=O)C[C@@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate?
The InChIKey is PGNUTKIVYQXUKJ-ACLDMZEESA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)16-7-5-15-10(13)6(9(7)17-11)4-8(12)14-3/h6-7,9H,4-5H2,1-3H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate?
methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate has a molecular weight of 244.24 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,7S,7aR)-2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl]acetate is sourced from PubChem (CID 10988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).