[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C11H16O5 — CID 14351868

IUPAC[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-7(12)14-6-9-10-8(4-5-13-9)15-11(2,3)16-10/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyHHXVMWAPUKDBIM-OPRDCNLKSA-N
MW228.24 g/mol
LogP0.98
Rot. Bonds2

About [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 14351868) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID14351868
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC=C[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C11H16O5/c1-7(12)14-6-9-10-8(4-5-13-9)15-11(2,3)16-10/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m1/s1
InChIKeyHHXVMWAPUKDBIM-OPRDCNLKSA-N
XLogP0.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 14351868) is [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is CC(=O)OC[C@H]1OC=C[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is HHXVMWAPUKDBIM-OPRDCNLKSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)14-6-9-10-8(4-5-13-9)15-11(2,3)16-10/h4-5,8-10H,6H2,1-3H3/t8-,9-,10-/m1/s1.
What are the key properties of [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 228.24 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aR)-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 14351868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).