[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

C13H20O6 — CID 70914380

IUPAC[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O6/c1-7(14)16-6-9-5-10(17-8(2)15)12-11(9)18-13(3,4)19-12/h9-12H,5-6H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyAVLWMWQZDRDBEA-WAAKLRNESA-N
MW272.30 g/mol
LogP1.02
Rot. Bonds3

About [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate

[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 70914380) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
PubChem CID70914380
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C13H20O6/c1-7(14)16-6-9-5-10(17-8(2)15)12-11(9)18-13(3,4)19-12/h9-12H,5-6H2,1-4H3/t9-,10?,11-,12+/m1/s1
InChIKeyAVLWMWQZDRDBEA-WAAKLRNESA-N
XLogP1.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate (CID 70914380) is [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1CC(OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is AVLWMWQZDRDBEA-WAAKLRNESA-N. The full InChI is InChI=1S/C13H20O6/c1-7(14)16-6-9-5-10(17-8(2)15)12-11(9)18-13(3,4)19-12/h9-12H,5-6H2,1-4H3/t9-,10?,11-,12+/m1/s1.
What are the key properties of [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate?
[(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 272.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aR)-4-acetyloxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 70914380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).