2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde

C32H46O5Si — CID 46702204

IUPAC2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1C=C[C@](C)(OCc2ccccc2)[C@@H](CCCOCc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C32H46O5Si/c1-5-38(6-2,7-3)37-30-20-22-32(4,35-26-28-17-12-9-13-18-28)31(36-29(30)21-23-33)19-14-24-34-25-27-15-10-8-11-16-27/h8-13,15-18,20,22-23,29-31H,5-7,14,19,21,24-26H2,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyMYZZHDBNNFDWMH-BVEPWEIPSA-N
MW538.80 g/mol
LogP7.26
Rot. Bonds16

About 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde

2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde (PubChem CID 46702204) has the molecular formula C32H46O5Si and a molecular weight of 538.80 g/mol. Its IUPAC name is 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde
PubChem CID46702204
Molecular FormulaC32H46O5Si
Molecular Weight538.80 g/mol
Exact Mass538.31
IUPAC Name2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1C=C[C@](C)(OCc2ccccc2)[C@@H](CCCOCc2ccccc2)O[C@H]1CC=O
InChIInChI=1S/C32H46O5Si/c1-5-38(6-2,7-3)37-30-20-22-32(4,35-26-28-17-12-9-13-18-28)31(36-29(30)21-23-33)19-14-24-34-25-27-15-10-8-11-16-27/h8-13,15-18,20,22-23,29-31H,5-7,14,19,21,24-26H2,1-4H3/t29-,30+,31+,32-/m0/s1
InChIKeyMYZZHDBNNFDWMH-BVEPWEIPSA-N
XLogP7.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,6R)-2-(3-phenylmethoxypropyl)-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 10588392
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365
(2S,3R,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-methyl-7-(3-phenylmethoxypropyl)oxepan-3-ol
CID 53235768
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
triethyl-[[(2R,3S,4S)-3-methyl-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-4-yl]oxy]silane
CID 134883116
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
triethyl-[(3S,4S,5R,6S)-5-methyl-2-methylidene-6-(2-phenylmethoxyethyl)-3-triethylsilyloxyoxan-4-yl]oxysilane
CID 46209621
N-[(2S,3R,4R,5S,6R)-2-methoxy-6-(2-oxoethyl)-4-phenylmethoxy-5-triethylsilyloxyoxan-3-yl]acetamide
CID 11270899
2-phenyl-3-(3-phenylmethoxypropyl)oxirane
CID 13389573
7-hydroxy-4-(phenylmethoxymethyl)-6-[[2-(phenylmethoxymethyl)-4-triethylsilyloxy-3,4-dihydro-2H-pyran-3-yl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
CID 85384658

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde (CID 46702204) is 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde is CC[Si](CC)(CC)O[C@@H]1C=C[C@](C)(OCc2ccccc2)[C@@H](CCCOCc2ccccc2)O[C@H]1CC=O.
What is the InChIKey of 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde?
The InChIKey is MYZZHDBNNFDWMH-BVEPWEIPSA-N. The full InChI is InChI=1S/C32H46O5Si/c1-5-38(6-2,7-3)37-30-20-22-32(4,35-26-28-17-12-9-13-18-28)31(36-29(30)21-23-33)19-14-24-34-25-27-15-10-8-11-16-27/h8-13,15-18,20,22-23,29-31H,5-7,14,19,21,24-26H2,1-4H3/t29-,30+,31+,32-/m0/s1.
What are the key properties of 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde?
2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde has a molecular weight of 538.80 g/mol, XLogP of 7.26, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S,7R)-6-methyl-6-phenylmethoxy-7-(3-phenylmethoxypropyl)-3-triethylsilyloxy-3,7-dihydro-2H-oxepin-2-yl]acetaldehyde is sourced from PubChem (CID 46702204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).