(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

C40H60O6Si2 — CID 177465524

IUPAC(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
SMILESC[C@H]1C=CC(=O)[C@H]([C@H](CCC=O)O[Si](C)(C)C)[C@H]1CC[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C40H60O6Si2/c1-30-22-25-36(42)38(37(21-16-27-41)46-47(7,8)9)35(30)24-23-31-29-32(45-40(5,6)44-31)26-28-43-48(39(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22,25,27,30-32,35,37-38H,16,21,23-24,26,28-29H2,1-9H3/t30-,31+,32-,35-,37-,38+/m0/s1
InChIKeyBRXUJYYCFLHICW-KZCIDTSASA-N
MW693.09 g/mol
LogP7.85
Rot. Bonds15

About (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

(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 (PubChem CID 177465524) has the molecular formula C40H60O6Si2 and a molecular weight of 693.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177465524
Molecular FormulaC40H60O6Si2
Molecular Weight693.09 g/mol
Exact Mass692.39
IUPAC Name(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
SMILESC[C@H]1C=CC(=O)[C@H]([C@H](CCC=O)O[Si](C)(C)C)[C@H]1CC[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C40H60O6Si2/c1-30-22-25-36(42)38(37(21-16-27-41)46-47(7,8)9)35(30)24-23-31-29-32(45-40(5,6)44-31)26-28-43-48(39(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22,25,27,30-32,35,37-38H,16,21,23-24,26,28-29H2,1-9H3/t30-,31+,32-,35-,37-,38+/m0/s1
InChIKeyBRXUJYYCFLHICW-KZCIDTSASA-N
XLogP7.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.09
LogP ≤ 57.85
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-[(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 with MolForge

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Related Compounds

(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
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
[(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
(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
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
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]butanal
CID 53248433
(2R)-5-[(1S,3R,5R,6S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-tri(propan-2-yl)silyloxy-2,7-dioxabicyclo[4.1.0]heptan-1-yl]pentan-2-ol
CID 101393370
(2R)-6-[(1S,3R,5R,6S)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-tri(propan-2-yl)silyloxy-2,7-dioxabicyclo[4.1.0]heptan-1-yl]hexan-2-ol
CID 134878824

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C=CC(=O)[C@H]([C@H](CCC=O)O[Si](C)(C)C)[C@H]1CC[C@@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of (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?
The InChIKey is BRXUJYYCFLHICW-KZCIDTSASA-N. The full InChI is InChI=1S/C40H60O6Si2/c1-30-22-25-36(42)38(37(21-16-27-41)46-47(7,8)9)35(30)24-23-31-29-32(45-40(5,6)44-31)26-28-43-48(39(2,3)4,33-17-12-10-13-18-33)34-19-14-11-15-20-34/h10-15,17-20,22,25,27,30-32,35,37-38H,16,21,23-24,26,28-29H2,1-9H3/t30-,31+,32-,35-,37-,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 693.09 g/mol, XLogP of 7.85, 15 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-[(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 is sourced from PubChem (CID 177465524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).