(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal

C52H106O4Si2 — CID 177482249

IUPAC(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCCCCC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H106O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-49(55-57(8,9)51(2,3)4)47-44-45-48(54-47)50(43-40-37-38-41-46-53)56-58(10,11)52(5,6)7/h46-50H,12-45H2,1-11H3/t47-,48-,49+,50-/m0/s1
InChIKeyYSUOEPYJOPWPCZ-LUUKIMGSSA-N
MW851.59 g/mol
LogP18.02
Rot. Bonds39

About (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal

(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal (PubChem CID 177482249) has the molecular formula C52H106O4Si2 and a molecular weight of 851.59 g/mol. Its IUPAC name is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal.

Molecular Properties

Compound Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal
PubChem CID177482249
Molecular FormulaC52H106O4Si2
Molecular Weight851.59 g/mol
Exact Mass850.76
IUPAC Name(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCCCCC=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C52H106O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-49(55-57(8,9)51(2,3)4)47-44-45-48(54-47)50(43-40-37-38-41-46-53)56-58(10,11)52(5,6)7/h46-50H,12-45H2,1-11H3/t47-,48-,49+,50-/m0/s1
InChIKeyYSUOEPYJOPWPCZ-LUUKIMGSSA-N
XLogP18.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.59
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 10024691
3-[(6aR,8S,9aR)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]propanal
CID 134838325
5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolane-2-carbaldehyde
CID 134864301
Methyl 9-[tert-butyl(dimethyl)silyl]oxy-9-(oxolan-2-yl)nonanoate
CID 70010865
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-(oxolan-2-yl)nonanoate
CID 70010866
2-[(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]acetaldehyde
CID 162717514
(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10087930
(2S,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyheptyl]oxolane-2-carbaldehyde
CID 10359177
(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxane-2-carbaldehyde
CID 10791427
9-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]nonan-1-one
CID 10963339
(2R,5R)-5-[(2R,5R)-5-[(1R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]undecyl]oxolan-2-yl]oxolane-2-carbaldehyde
CID 11192546
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]butanal
CID 11250231

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal?
The IUPAC name of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal (CID 177482249) is (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal.
What is the SMILES notation for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal?
The canonical SMILES for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal is CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H]([C@H](CCCCCC=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal?
The InChIKey is YSUOEPYJOPWPCZ-LUUKIMGSSA-N. The full InChI is InChI=1S/C52H106O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-42-49(55-57(8,9)51(2,3)4)47-44-45-48(54-47)50(43-40-37-38-41-46-53)56-58(10,11)52(5,6)7/h46-50H,12-45H2,1-11H3/t47-,48-,49+,50-/m0/s1.
What are the key properties of (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal?
(7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal has a molecular weight of 851.59 g/mol, XLogP of 18.02, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxynonacosyl]oxolan-2-yl]heptanal is sourced from PubChem (CID 177482249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).