[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

C25H44O6Si2 — CID 11443356

IUPAC[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=CC[C@@]12O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C(C=O)[C@H]2OC(C)=O
InChIInChI=1S/C25H44O6Si2/c1-13-14-25-21(29-17(2)27)18(15-26)19(16-28-32(9,10)23(3,4)5)20(22(25)30-25)31-33(11,12)24(6,7)8/h13,15,20-22H,1,14,16H2,2-12H3/t20-,21-,22-,25+/m1/s1
InChIKeyWVZCZAKPGSPUOC-XAISMOLKSA-N
MW496.79 g/mol
LogP5.55
Rot. Bonds9

About [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate

[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (PubChem CID 11443356) has the molecular formula C25H44O6Si2 and a molecular weight of 496.79 g/mol. Its IUPAC name is [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
PubChem CID11443356
Molecular FormulaC25H44O6Si2
Molecular Weight496.79 g/mol
Exact Mass496.27
IUPAC Name[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILESC=CC[C@@]12O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C(C=O)[C@H]2OC(C)=O
InChIInChI=1S/C25H44O6Si2/c1-13-14-25-21(29-17(2)27)18(15-26)19(16-28-32(9,10)23(3,4)5)20(22(25)30-25)31-33(11,12)24(6,7)8/h13,15,20-22H,1,14,16H2,2-12H3/t20-,21-,22-,25+/m1/s1
InChIKeyWVZCZAKPGSPUOC-XAISMOLKSA-N
XLogP5.55
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate (CID 11443356) is [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is C=CC[C@@]12O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C(C=O)[C@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
The InChIKey is WVZCZAKPGSPUOC-XAISMOLKSA-N. The full InChI is InChI=1S/C25H44O6Si2/c1-13-14-25-21(29-17(2)27)18(15-26)19(16-28-32(9,10)23(3,4)5)20(22(25)30-25)31-33(11,12)24(6,7)8/h13,15,20-22H,1,14,16H2,2-12H3/t20-,21-,22-,25+/m1/s1.
What are the key properties of [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate?
[(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate has a molecular weight of 496.79 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-formyl-1-prop-2-enyl-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate is sourced from PubChem (CID 11443356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).