[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate

C20H34O8Si — CID 101202173

IUPAC[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/C=O)[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H34O8Si/c1-13(22)25-14(10-9-11-21)20(23)15(12-24-29(7,8)18(2,3)4)26-17-16(20)27-19(5,6)28-17/h9-11,14-17,23H,12H2,1-8H3/b10-9+/t14-,15-,16+,17-,20-/m1/s1
InChIKeyVMJVNAHOBJJMBQ-VMHOMIMWSA-N
MW430.57 g/mol
LogP2.30
Rot. Bonds7

About [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate

[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate (PubChem CID 101202173) has the molecular formula C20H34O8Si and a molecular weight of 430.57 g/mol. Its IUPAC name is [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate
PubChem CID101202173
Molecular FormulaC20H34O8Si
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate
SMILESCC(=O)O[C@H](/C=C/C=O)[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C20H34O8Si/c1-13(22)25-14(10-9-11-21)20(23)15(12-24-29(7,8)18(2,3)4)26-17-16(20)27-19(5,6)28-17/h9-11,14-17,23H,12H2,1-8H3/b10-9+/t14-,15-,16+,17-,20-/m1/s1
InChIKeyVMJVNAHOBJJMBQ-VMHOMIMWSA-N
XLogP2.30
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate?
The IUPAC name of [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate (CID 101202173) is [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate is CC(=O)O[C@H](/C=C/C=O)[C@@]1(O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate?
The InChIKey is VMJVNAHOBJJMBQ-VMHOMIMWSA-N. The full InChI is InChI=1S/C20H34O8Si/c1-13(22)25-14(10-9-11-21)20(23)15(12-24-29(7,8)18(2,3)4)26-17-16(20)27-19(5,6)28-17/h9-11,14-17,23H,12H2,1-8H3/b10-9+/t14-,15-,16+,17-,20-/m1/s1.
What are the key properties of [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate?
[(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate has a molecular weight of 430.57 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-1-[(3aR,5R,6R,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 101202173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).