2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde

C31H61IO6Si3 — CID 135024422

IUPAC2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde
SMILES[2H]C([2H])(C=O)[C@H]1CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C31H61IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20-28H,16-17,19H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1/i19D2
InChIKeyODVGUSYWRNAPQX-NOVWVCFKSA-N
MW743.00 g/mol
LogP9.01
Rot. Bonds10

About 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde

2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde (PubChem CID 135024422) has the molecular formula C31H61IO6Si3 and a molecular weight of 743.00 g/mol. Its IUPAC name is 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde.

Molecular Properties

Compound Name2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde
PubChem CID135024422
Molecular FormulaC31H61IO6Si3
Molecular Weight743.00 g/mol
Exact Mass742.29
IUPAC Name2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde
SMILES[2H]C([2H])(C=O)[C@H]1CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C31H61IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20-28H,16-17,19H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1/i19D2
InChIKeyODVGUSYWRNAPQX-NOVWVCFKSA-N
XLogP9.01
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.00
LogP ≤ 59.01
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': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde?
The IUPAC name of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde (CID 135024422) is 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde.
What is the SMILES notation for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde?
The canonical SMILES for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde is [2H]C([2H])(C=O)[C@H]1CC[C@@H]2OC([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde?
The InChIKey is ODVGUSYWRNAPQX-NOVWVCFKSA-N. The full InChI is InChI=1S/C31H61IO6Si3/c1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h18,20-28H,16-17,19H2,1-15H3/b20-18+/t22-,23+,24+,25+,26?,27+,28-/m1/s1/i19D2.
What are the key properties of 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde?
2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde has a molecular weight of 743.00 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2,2-dideuterioacetaldehyde is sourced from PubChem (CID 135024422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).