3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal

C36H56O6Si2 — CID 11354196

IUPAC3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC=O)OCCO1
InChIInChI=1S/C36H56O6Si2/c1-28(36(21-16-22-37)38-23-24-39-36)25-32-33(42-43(8,9)34(2,3)4)26-29(41-32)27-40-44(35(5,6)7,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,22,28-29,32-33H,16,21,23-27H2,1-9H3/t28-,29+,32-,33-/m0/s1
InChIKeySFLHUMYKZBDNEH-XLWGAEFPSA-N
MW641.01 g/mol
LogP6.86
Rot. Bonds13

About 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal

3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal (PubChem CID 11354196) has the molecular formula C36H56O6Si2 and a molecular weight of 641.01 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal
PubChem CID11354196
Molecular FormulaC36H56O6Si2
Molecular Weight641.01 g/mol
Exact Mass640.36
IUPAC Name3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal
SMILESC[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC=O)OCCO1
InChIInChI=1S/C36H56O6Si2/c1-28(36(21-16-22-37)38-23-24-39-36)25-32-33(42-43(8,9)34(2,3)4)26-29(41-32)27-40-44(35(5,6)7,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,22,28-29,32-33H,16,21,23-27H2,1-9H3/t28-,29+,32-,33-/m0/s1
InChIKeySFLHUMYKZBDNEH-XLWGAEFPSA-N
XLogP6.86
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 56.86
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'}

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Related Compounds

(3R,4S,5R,7S)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
CID 16050182
(2R,3S)-4-[(2R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,3-dimethyloxan-2-yl]-2-methyl-3-triethylsilyloxybutanal
CID 16070251
2-[(3S,4S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-methoxy-3-methyloxolan-2-yl]acetaldehyde
CID 25228984
(3R,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methyloxolan-2-one
CID 71523785
2-[(3aR,4S,5S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]acetaldehyde
CID 101333648
(2S)-3-[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-triethylsilyloxyoxolan-2-yl]-2-methylpropanal
CID 102089639
(4S,11R,12S,13S)-13-[tert-butyl(diphenyl)silyl]oxy-12-(methoxymethoxy)-4,11-dimethyl-14-[(4S,5S)-4-methyl-5-prop-2-enyloxolan-2-yl]-7-propyltetradec-1-ene-5,9-dione
CID 134917066
(3R,4S,5R,7R)-8-[tert-butyl(diphenyl)silyl]oxy-3,4-bis(methoxymethoxy)-5-methyl-7-triethylsilyloxyoctan-2-one
CID 135010041
(Z)-1-[2-[(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-en-3-one
CID 135073821
(2R)-1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-[2-[(Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enyl]-1,3-dioxolan-2-yl]-2-methylpentan-3-one
CID 135073933
[[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-[(4R,5R,6R)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl]-chloromercury
CID 138975878
4-[(4S,6S)-6-[(1R,2R,4S,5S)-8-[tert-butyl(diphenyl)silyl]oxy-1,4,5-trihydroxy-2-methyloctyl]-2,2-dimethyl-1,3-dioxan-4-yl]butan-2-one
CID 154707778

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal?
The IUPAC name of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal (CID 11354196) is 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal.
What is the SMILES notation for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal?
The canonical SMILES for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal is C[C@@H](C[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)C1(CCC=O)OCCO1.
What is the InChIKey of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal?
The InChIKey is SFLHUMYKZBDNEH-XLWGAEFPSA-N. The full InChI is InChI=1S/C36H56O6Si2/c1-28(36(21-16-22-37)38-23-24-39-36)25-32-33(42-43(8,9)34(2,3)4)26-29(41-32)27-40-44(35(5,6)7,30-17-12-10-13-18-30)31-19-14-11-15-20-31/h10-15,17-20,22,28-29,32-33H,16,21,23-27H2,1-9H3/t28-,29+,32-,33-/m0/s1.
What are the key properties of 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal?
3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal has a molecular weight of 641.01 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-1-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]propan-2-yl]-1,3-dioxolan-2-yl]propanal is sourced from PubChem (CID 11354196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).