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

C13H20O7 — CID 138975718

IUPAC[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
SMILESCOC1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C13H20O7/c1-6(2)10(14)19-9-7-8(18-12(15)17-7)11(16-5)20-13(9,3)4/h6-9,11H,1-5H3/t7-,8+,9+,11?/m1/s1
InChIKeyFRNNWFOZMPWUJC-NVFXSSOUSA-N
MW288.30 g/mol
LogP1.24
Rot. Bonds3

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

[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (PubChem CID 138975718) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
PubChem CID138975718
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate
SMILESCOC1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C13H20O7/c1-6(2)10(14)19-9-7-8(18-12(15)17-7)11(16-5)20-13(9,3)4/h6-9,11H,1-5H3/t7-,8+,9+,11?/m1/s1
InChIKeyFRNNWFOZMPWUJC-NVFXSSOUSA-N
XLogP1.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The IUPAC name of [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate (CID 138975718) is [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is COC1OC(C)(C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
The InChIKey is FRNNWFOZMPWUJC-NVFXSSOUSA-N. The full InChI is InChI=1S/C13H20O7/c1-6(2)10(14)19-9-7-8(18-12(15)17-7)11(16-5)20-13(9,3)4/h6-9,11H,1-5H3/t7-,8+,9+,11?/m1/s1.
What are the key properties of [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate?
[(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate has a molecular weight of 288.30 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-4-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-methylpropanoate is sourced from PubChem (CID 138975718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).