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

C17H32O5Si — CID 11725076

IUPAC[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H32O5Si/c1-11(18)20-13-9-12(10-19-23(7,8)16(2,3)4)14-15(13)22-17(5,6)21-14/h12-15H,9-10H2,1-8H3/t12-,13-,14-,15+/m1/s1
InChIKeyNTNUVGOJMSKDRG-TUVASFSCSA-N
MW344.52 g/mol
LogP3.48
Rot. Bonds4

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

[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate (PubChem CID 11725076) has the molecular formula C17H32O5Si and a molecular weight of 344.52 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
PubChem CID11725076
Molecular FormulaC17H32O5Si
Molecular Weight344.52 g/mol
Exact Mass344.20
IUPAC Name[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H32O5Si/c1-11(18)20-13-9-12(10-19-23(7,8)16(2,3)4)14-15(13)22-17(5,6)21-14/h12-15H,9-10H2,1-8H3/t12-,13-,14-,15+/m1/s1
InChIKeyNTNUVGOJMSKDRG-TUVASFSCSA-N
XLogP3.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate (CID 11725076) is [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate is CC(=O)O[C@@H]1C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
The InChIKey is NTNUVGOJMSKDRG-TUVASFSCSA-N. The full InChI is InChI=1S/C17H32O5Si/c1-11(18)20-13-9-12(10-19-23(7,8)16(2,3)4)14-15(13)22-17(5,6)21-14/h12-15H,9-10H2,1-8H3/t12-,13-,14-,15+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate?
[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate has a molecular weight of 344.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] acetate is sourced from PubChem (CID 11725076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).