(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one

C32H52O7Si — CID 14081631

IUPAC(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](/C=C/C(=O)[C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1
InChIInChI=1S/C32H52O7Si/c1-30(2,3)40(8,9)35-20-18-27-22-29(39-32(6,7)38-27)28(33)16-15-25-21-26(37-31(4,5)36-25)17-19-34-23-24-13-11-10-12-14-24/h10-16,25-27,29H,17-23H2,1-9H3/b16-15+/t25-,26+,27-,29-/m1/s1
InChIKeyKOHLCXAQENEBHB-NTHINXNXSA-N
MW576.85 g/mol
LogP6.95
Rot. Bonds12

About (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one

(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one (PubChem CID 14081631) has the molecular formula C32H52O7Si and a molecular weight of 576.85 g/mol. Its IUPAC name is (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
PubChem CID14081631
Molecular FormulaC32H52O7Si
Molecular Weight576.85 g/mol
Exact Mass576.35
IUPAC Name(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
SMILESCC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](/C=C/C(=O)[C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1
InChIInChI=1S/C32H52O7Si/c1-30(2,3)40(8,9)35-20-18-27-22-29(39-32(6,7)38-27)28(33)16-15-25-21-26(37-31(4,5)36-25)17-19-34-23-24-13-11-10-12-14-24/h10-16,25-27,29H,17-23H2,1-9H3/b16-15+/t25-,26+,27-,29-/m1/s1
InChIKeyKOHLCXAQENEBHB-NTHINXNXSA-N
XLogP6.95
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.85
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one with MolForge

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Related Compounds

(4S)-4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-2-phenylethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 134837826
(E)-4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enal
CID 87214192
(E)-S-ethyl 4-((2S,6S)-6-((2R,3R)-3-(benzyloxymethoxy)-2-(tert-butyldimethylsilyloxy)butyl)-2-methoxy-3-oxo-tetrahydro-2H-pyran-2-yl)-4-methylpent-2-enethioate
CID 131733236
(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxane-4-carbaldehyde
CID 10660225
[(3R,4S,6R)-6-[6-acetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxopyran-2-yl]-3-phenylmethoxyhept-1-en-4-yl] acetate
CID 11103700
[2-[[Tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-6-(2-phenylmethoxypenta-3,4-dienyl)pyran-2-yl] acetate
CID 11305983
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
(2R,3S,7S)-7-[[(2R,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[2-(methoxymethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]methyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrooxepin-6-one
CID 11411896
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]-1-[(4R,6R)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propan-1-one
CID 11798209
(2R,4R,5R)-5-[(1S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 14061534
7-(Oxan-2-yloxy)-3-phenylmethoxyheptan-2-one
CID 15415822
1-[(2S,4S,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenyl-1,3-dioxan-4-yl]propan-2-one
CID 25023541

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one (CID 14081631) is (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one is CC1(C)O[C@@H](CCOCc2ccccc2)C[C@@H](/C=C/C(=O)[C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)OC(C)(C)O2)O1.
What is the InChIKey of (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one?
The InChIKey is KOHLCXAQENEBHB-NTHINXNXSA-N. The full InChI is InChI=1S/C32H52O7Si/c1-30(2,3)40(8,9)35-20-18-27-22-29(39-32(6,7)38-27)28(33)16-15-25-21-26(37-31(4,5)36-25)17-19-34-23-24-13-11-10-12-14-24/h10-16,25-27,29H,17-23H2,1-9H3/b16-15+/t25-,26+,27-,29-/m1/s1.
What are the key properties of (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one?
(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one has a molecular weight of 576.85 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 14081631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).