bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde

C38H74O10Si3 — CID 157292822

IUPACbis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(C=O)C1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/2C13H26O3Si.C12H22O4Si/c2*1-7-10-8-11(9-12(14)15-10)16-17(5,6)13(2,3)4;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9/h2*10-11H,7-9H2,1-6H3;8-10H,6-7H2,1-5H3/t2*10?,11-;9-,10?/m111/s1
InChIKeyBAZOZVJSHHLXTR-DMQALFBOSA-N
MW775.26 g/mol
LogP9.27
Rot. Bonds9

About bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde

bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde (PubChem CID 157292822) has the molecular formula C38H74O10Si3 and a molecular weight of 775.26 g/mol. Its IUPAC name is bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde.

Molecular Properties

Compound Namebis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
PubChem CID157292822
Molecular FormulaC38H74O10Si3
Molecular Weight775.26 g/mol
Exact Mass774.46
IUPAC Namebis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(C=O)C1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1
InChIInChI=1S/2C13H26O3Si.C12H22O4Si/c2*1-7-10-8-11(9-12(14)15-10)16-17(5,6)13(2,3)4;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9/h2*10-11H,7-9H2,1-6H3;8-10H,6-7H2,1-5H3/t2*10?,11-;9-,10?/m111/s1
InChIKeyBAZOZVJSHHLXTR-DMQALFBOSA-N
XLogP9.27
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.26
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2R,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 102328880
methyl 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 145375798
bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one;(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde
CID 157431725
(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(dihydroxymethyl)oxan-2-one;(4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(1-methoxyethyl)oxan-2-one;(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde;methane;molecular iodine;hydrate
CID 160181276
methyl 2-[(4aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173812270
methyl 2-[(2R,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173812292
methyl 2-[(2R,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-formyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 173841783

Frequently Asked Questions

What is the IUPAC name of bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde?
The IUPAC name of bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde (CID 157292822) is bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde.
What is the SMILES notation for bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde?
The canonical SMILES for bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)OC(C=O)C1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.CCC1C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O1.
What is the InChIKey of bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde?
The InChIKey is BAZOZVJSHHLXTR-DMQALFBOSA-N. The full InChI is InChI=1S/2C13H26O3Si.C12H22O4Si/c2*1-7-10-8-11(9-12(14)15-10)16-17(5,6)13(2,3)4;1-12(2,3)17(4,5)16-9-6-10(8-13)15-11(14)7-9/h2*10-11H,7-9H2,1-6H3;8-10H,6-7H2,1-5H3/t2*10?,11-;9-,10?/m111/s1.
What are the key properties of bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde?
bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde has a molecular weight of 775.26 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one);(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxane-2-carbaldehyde is sourced from PubChem (CID 157292822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).