4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal

C33H62O6Si2 — CID 134886884

IUPAC4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@H]2C(C)C=CC(=O)[C@@H]2C(CCC=O)O[Si](CC)(CC)CC)OC(C)(C)O1
InChIInChI=1S/C33H62O6Si2/c1-10-40(11-2,12-3)36-24-22-28-25-27(37-33(8,9)38-28)19-20-29-26(7)18-21-30(35)32(29)31(17-16-23-34)39-41(13-4,14-5)15-6/h18,21,23,26-29,31-32H,10-17,19-20,22,24-25H2,1-9H3/t26?,27-,28+,29+,31?,32-/m1/s1
InChIKeyGDDMCHHZUSFUPW-NUVHANISSA-N
MW611.03 g/mol
LogP8.47
Rot. Bonds19

About 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal

4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal (PubChem CID 134886884) has the molecular formula C33H62O6Si2 and a molecular weight of 611.03 g/mol. Its IUPAC name is 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal.

Molecular Properties

Compound Name4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
PubChem CID134886884
Molecular FormulaC33H62O6Si2
Molecular Weight611.03 g/mol
Exact Mass610.41
IUPAC Name4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal
SMILESCC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@H]2C(C)C=CC(=O)[C@@H]2C(CCC=O)O[Si](CC)(CC)CC)OC(C)(C)O1
InChIInChI=1S/C33H62O6Si2/c1-10-40(11-2,12-3)36-24-22-28-25-27(37-33(8,9)38-28)19-20-29-26(7)18-21-30(35)32(29)31(17-16-23-34)39-41(13-4,14-5)15-6/h18,21,23,26-29,31-32H,10-17,19-20,22,24-25H2,1-9H3/t26?,27-,28+,29+,31?,32-/m1/s1
InChIKeyGDDMCHHZUSFUPW-NUVHANISSA-N
XLogP8.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 58.47
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 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The IUPAC name of 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal (CID 134886884) is 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal.
What is the SMILES notation for 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The canonical SMILES for 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal is CC[Si](CC)(CC)OCC[C@H]1C[C@@H](CC[C@H]2C(C)C=CC(=O)[C@@H]2C(CCC=O)O[Si](CC)(CC)CC)OC(C)(C)O1.
What is the InChIKey of 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
The InChIKey is GDDMCHHZUSFUPW-NUVHANISSA-N. The full InChI is InChI=1S/C33H62O6Si2/c1-10-40(11-2,12-3)36-24-22-28-25-27(37-33(8,9)38-28)19-20-29-26(7)18-21-30(35)32(29)31(17-16-23-34)39-41(13-4,14-5)15-6/h18,21,23,26-29,31-32H,10-17,19-20,22,24-25H2,1-9H3/t26?,27-,28+,29+,31?,32-/m1/s1.
What are the key properties of 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal?
4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal has a molecular weight of 611.03 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S,6S)-6-[2-[(4R,6S)-2,2-dimethyl-6-(2-triethylsilyloxyethyl)-1,3-dioxan-4-yl]ethyl]-5-methyl-2-oxocyclohex-3-en-1-yl]-4-triethylsilyloxybutanal is sourced from PubChem (CID 134886884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).