(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal

C43H66O6Si2 — CID 135049679

IUPAC(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)O[C@@H](CCC=O)[C@H]1C(=O)C=C[C@H](C)[C@@H]1CC[C@H]1CC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C43H66O6Si2/c1-10-50(11-2,12-3)49-40(24-19-30-44)41-38(33(4)25-28-39(41)45)27-26-34-32-35(48-43(8,9)47-34)29-31-46-51(42(5,6)7,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h13-18,20-23,25,28,30,33-35,38,40-41H,10-12,19,24,26-27,29,31-32H2,1-9H3/t33-,34-,35?,38-,40-,41+/m0/s1
InChIKeyUXAJWOFUEJUBLC-FKNJACGMSA-N
MW735.17 g/mol
LogP9.02
Rot. Bonds18

About (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal

(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal (PubChem CID 135049679) has the molecular formula C43H66O6Si2 and a molecular weight of 735.17 g/mol. Its IUPAC name is (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal.

Molecular Properties

Compound Name(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
PubChem CID135049679
Molecular FormulaC43H66O6Si2
Molecular Weight735.17 g/mol
Exact Mass734.44
IUPAC Name(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)O[C@@H](CCC=O)[C@H]1C(=O)C=C[C@H](C)[C@@H]1CC[C@H]1CC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C43H66O6Si2/c1-10-50(11-2,12-3)49-40(24-19-30-44)41-38(33(4)25-28-39(41)45)27-26-34-32-35(48-43(8,9)47-34)29-31-46-51(42(5,6)7,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h13-18,20-23,25,28,30,33-35,38,40-41H,10-12,19,24,26-27,29,31-32H2,1-9H3/t33-,34-,35?,38-,40-,41+/m0/s1
InChIKeyUXAJWOFUEJUBLC-FKNJACGMSA-N
XLogP9.02
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.17
LogP ≤ 59.02
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'}

Analyze (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal with MolForge

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Related Compounds

(4S)-4-[(1S,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-trimethylsilyloxybutanal
CID 177465524
[(1S,3R,7S,8S,8aR)-8-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-3-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]oxy-triethylsilane
CID 14780820
methyl (1R,2Z,5S,6S)-6-[2-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-[(2S)-2-methyl-3-oxopropylidene]cyclohex-3-ene-1-carboxylate
CID 10258677
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
7-[tert-butyl(dimethyl)silyl]oxy-9-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxynonanal
CID 11388220
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(2R)-4-[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylbutan-1-ol
CID 42600017
tert-butyl-[2-[(4S,6S)-6-ethynyl-2,2-dimethyl-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 10949899
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
4-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 11420340
(3R,4R)-6-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-triethylsilyloxyhexanal
CID 11179531
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butanal
CID 53248433

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The IUPAC name of (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal (CID 135049679) is (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal.
What is the SMILES notation for (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The canonical SMILES for (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal is CC[Si](CC)(CC)O[C@@H](CCC=O)[C@H]1C(=O)C=C[C@H](C)[C@@H]1CC[C@H]1CC(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The InChIKey is UXAJWOFUEJUBLC-FKNJACGMSA-N. The full InChI is InChI=1S/C43H66O6Si2/c1-10-50(11-2,12-3)49-40(24-19-30-44)41-38(33(4)25-28-39(41)45)27-26-34-32-35(48-43(8,9)47-34)29-31-46-51(42(5,6)7,36-20-15-13-16-21-36)37-22-17-14-18-23-37/h13-18,20-23,25,28,30,33-35,38,40-41H,10-12,19,24,26-27,29,31-32H2,1-9H3/t33-,34-,35?,38-,40-,41+/m0/s1.
What are the key properties of (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
(4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal has a molecular weight of 735.17 g/mol, XLogP of 9.02, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,5S,6S)-6-[2-[(4S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal is sourced from PubChem (CID 135049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).