2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde

C26H48O7Si2 — CID 11375976

IUPAC2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(C=O)COC(C)(C)OC1)C1=CC(=O)OC1
InChIInChI=1S/C26H48O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,18,22-23H,9-14,16-17,19-20H2,1-8H3/t22-,23+/m0/s1
InChIKeyDFNLWRACDIQFMX-XZOQPEGZSA-N
MW528.84 g/mol
LogP5.61
Rot. Bonds15

About 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde

2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde (PubChem CID 11375976) has the molecular formula C26H48O7Si2 and a molecular weight of 528.84 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde
PubChem CID11375976
Molecular FormulaC26H48O7Si2
Molecular Weight528.84 g/mol
Exact Mass528.29
IUPAC Name2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(C=O)COC(C)(C)OC1)C1=CC(=O)OC1
InChIInChI=1S/C26H48O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,18,22-23H,9-14,16-17,19-20H2,1-8H3/t22-,23+/m0/s1
InChIKeyDFNLWRACDIQFMX-XZOQPEGZSA-N
XLogP5.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.84
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 57931508
[(2S,3S,4Z,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 59566092
[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] 3-methylcyclobutane-1-carboxylate
CID 89324399
[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91061965
[(2S,3S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 91145718
[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
CID 140519743
[(2S,3S,4E,6S)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] octanoate
CID 140607653
[(2S,3S,4E)-6-[2,3-bis(triethylsilyloxy)propyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-(2-methyl-1-oxopropan-2-yl)oxan-3-yl] propanoate
CID 145853512
ethyl (2R,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6S)-6-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
CID 9984628

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde?
The IUPAC name of 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde (CID 11375976) is 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde is CC[Si](CC)(CC)O[C@@H](C[C@@H](O[Si](CC)(CC)CC)C1(C=O)COC(C)(C)OC1)C1=CC(=O)OC1.
What is the InChIKey of 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde?
The InChIKey is DFNLWRACDIQFMX-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H48O7Si2/c1-9-34(10-2,11-3)32-22(21-15-24(28)29-17-21)16-23(33-35(12-4,13-5)14-6)26(18-27)19-30-25(7,8)31-20-26/h15,18,22-23H,9-14,16-17,19-20H2,1-8H3/t22-,23+/m0/s1.
What are the key properties of 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde?
2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde has a molecular weight of 528.84 g/mol, XLogP of 5.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1R,3S)-3-(5-oxo-2H-furan-3-yl)-1,3-bis(triethylsilyloxy)propyl]-1,3-dioxane-5-carbaldehyde is sourced from PubChem (CID 11375976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).