(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde

C20H38O5Si2 — CID 11502524

IUPAC(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCC1=C(C=O)[C@H](O)[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si2/c1-19(2,3)26(7,8)23-12-14-13(11-21)15(22)17-18(24-17)16(14)25-27(9,10)20(4,5)6/h11,15-18,22H,12H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyDNYBMVSKWDNUTI-MLHJIOFPSA-N
MW414.69 g/mol
LogP4.04
Rot. Bonds6

About (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde

(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde (PubChem CID 11502524) has the molecular formula C20H38O5Si2 and a molecular weight of 414.69 g/mol. Its IUPAC name is (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde
PubChem CID11502524
Molecular FormulaC20H38O5Si2
Molecular Weight414.69 g/mol
Exact Mass414.23
IUPAC Name(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCC1=C(C=O)[C@H](O)[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O5Si2/c1-19(2,3)26(7,8)23-12-14-13(11-21)15(22)17-18(24-17)16(14)25-27(9,10)20(4,5)6/h11,15-18,22H,12H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyDNYBMVSKWDNUTI-MLHJIOFPSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde?
The IUPAC name of (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde (CID 11502524) is (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde.
What is the SMILES notation for (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde?
The canonical SMILES for (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde is CC(C)(C)[Si](C)(C)OCC1=C(C=O)[C@H](O)[C@H]2O[C@H]2[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde?
The InChIKey is DNYBMVSKWDNUTI-MLHJIOFPSA-N. The full InChI is InChI=1S/C20H38O5Si2/c1-19(2,3)26(7,8)23-12-14-13(11-21)15(22)17-18(24-17)16(14)25-27(9,10)20(4,5)6/h11,15-18,22H,12H2,1-10H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde?
(1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde has a molecular weight of 414.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carbaldehyde is sourced from PubChem (CID 11502524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).