(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde

C22H44O5Si2 — CID 10527292

IUPAC(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O)[C@H]1C=O
InChIInChI=1S/C22H44O5Si2/c1-19(2,3)28(8,9)26-14-21(7)16(13-23)22(24)15-25-18(22)12-17(21)27-29(10,11)20(4,5)6/h13,16-18,24H,12,14-15H2,1-11H3/t16-,17-,18+,21-,22+/m0/s1
InChIKeyQAHUIYJDONDYPS-DLWHVABMSA-N
MW444.76 g/mol
LogP4.75
Rot. Bonds6

About (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde

(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde (PubChem CID 10527292) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde
PubChem CID10527292
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Name(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O)[C@H]1C=O
InChIInChI=1S/C22H44O5Si2/c1-19(2,3)28(8,9)26-14-21(7)16(13-23)22(24)15-25-18(22)12-17(21)27-29(10,11)20(4,5)6/h13,16-18,24H,12,14-15H2,1-11H3/t16-,17-,18+,21-,22+/m0/s1
InChIKeyQAHUIYJDONDYPS-DLWHVABMSA-N
XLogP4.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.76
LogP ≤ 54.75
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde?
The IUPAC name of (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde (CID 10527292) is (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde.
What is the SMILES notation for (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde?
The canonical SMILES for (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde is CC(C)(C)[Si](C)(C)OC[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2OC[C@@]2(O)[C@H]1C=O.
What is the InChIKey of (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde?
The InChIKey is QAHUIYJDONDYPS-DLWHVABMSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-19(2,3)28(8,9)26-14-21(7)16(13-23)22(24)15-25-18(22)12-17(21)27-29(10,11)20(4,5)6/h13,16-18,24H,12,14-15H2,1-11H3/t16-,17-,18+,21-,22+/m0/s1.
What are the key properties of (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde?
(1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde has a molecular weight of 444.76 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-hydroxy-3-methyl-7-oxabicyclo[4.2.0]octane-2-carbaldehyde is sourced from PubChem (CID 10527292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).