ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate

C19H34O7Si — CID 166449036

IUPACethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C19H34O7Si/c1-7-23-18(22)15(21)12-11-13(26-27(8-2,9-3)10-4)16-17(14(12)20)25-19(5,6)24-16/h12-13,15-17,21H,7-11H2,1-6H3/t12-,13-,15-,16-,17+/m1/s1
InChIKeySFCLGUUTKUNMIJ-HSMRXVHUSA-N
MW402.56 g/mol
LogP2.41
Rot. Bonds8

About ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate

ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate (PubChem CID 166449036) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
PubChem CID166449036
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nameethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@H](O)[C@@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H]2OC(C)(C)O[C@H]2C1=O
InChIInChI=1S/C19H34O7Si/c1-7-23-18(22)15(21)12-11-13(26-27(8-2,9-3)10-4)16-17(14(12)20)25-19(5,6)24-16/h12-13,15-17,21H,7-11H2,1-6H3/t12-,13-,15-,16-,17+/m1/s1
InChIKeySFCLGUUTKUNMIJ-HSMRXVHUSA-N
XLogP2.41
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate (CID 166449036) is ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate is CCOC(=O)[C@H](O)[C@@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H]2OC(C)(C)O[C@H]2C1=O.
What is the InChIKey of ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate?
The InChIKey is SFCLGUUTKUNMIJ-HSMRXVHUSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-7-23-18(22)15(21)12-11-13(26-27(8-2,9-3)10-4)16-17(14(12)20)25-19(5,6)24-16/h12-13,15-17,21H,7-11H2,1-6H3/t12-,13-,15-,16-,17+/m1/s1.
What are the key properties of ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate?
ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate has a molecular weight of 402.56 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(3aR,5S,7R,7aS)-2,2-dimethyl-4-oxo-7-triethylsilyloxy-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 166449036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).