(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal

C32H54O6S2Si — CID 10952295

IUPAC(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C32H54O6S2Si/c1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h10-12,14-15,17,26-28H,13,16,18-24H2,1-9H3/t26-,27+,28-/m0/s1
InChIKeyPGMZOAVYWJGRKL-IARZGTGTSA-N
MW627.00 g/mol
LogP7.70
Rot. Bonds14

About (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal (PubChem CID 10952295) has the molecular formula C32H54O6S2Si and a molecular weight of 627.00 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal.

Molecular Properties

Compound Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
PubChem CID10952295
Molecular FormulaC32H54O6S2Si
Molecular Weight627.00 g/mol
Exact Mass626.31
IUPAC Name(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal
SMILESCOC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCCS2)C1
InChIInChI=1S/C32H54O6S2Si/c1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h10-12,14-15,17,26-28H,13,16,18-24H2,1-9H3/t26-,27+,28-/m0/s1
InChIKeyPGMZOAVYWJGRKL-IARZGTGTSA-N
XLogP7.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.00
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal with MolForge

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Related Compounds

(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
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
tert-butyl-[(3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-3-yl]oxy-dimethylsilane
CID 11018085
2-trimethylsilylethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]butanoate
CID 11434437
2-trimethylsilylethyl (3R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-3,5-dihydroxy-8-methylnonanoate
CID 11445814
(4S)-5-[2-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-1,3-dithian-2-yl]-4-phenylmethoxypentanal
CID 59051919
(8R)-8-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxybutyl]-10-(2-methylbut-3-en-2-yl)-9-oxa-1,5-dithiaspiro[5.5]undecan-10-ol
CID 135017917
(4S,6R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-6-[(S)-1,3-dithian-2-yl(phenylmethoxy)methyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 135021357
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentan-1-ol
CID 139057663
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1S,2S)-2-(1,3-dithian-2-yl)-1-phenylmethoxypropyl]-3-methyloxolan-2-one
CID 9983313
ethyl 2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate
CID 10029844
ethyl 2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethylpropanoyloxy)-2-phenylethyl]-1,3-dithiane-2-carboxylate
CID 10481999

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal?
The IUPAC name of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal (CID 10952295) is (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal.
What is the SMILES notation for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal?
The canonical SMILES for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal is COC1(OC)C[C@H](COCc2ccccc2)O[C@H](CC2(C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C)SCCCS2)C1.
What is the InChIKey of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal?
The InChIKey is PGMZOAVYWJGRKL-IARZGTGTSA-N. The full InChI is InChI=1S/C32H54O6S2Si/c1-29(2,3)41(8,9)38-28(16-17-33)30(4,5)32(39-18-13-19-40-32)22-26-20-31(34-6,35-7)21-27(37-26)24-36-23-25-14-11-10-12-15-25/h10-12,14-15,17,26-28H,13,16,18-24H2,1-9H3/t26-,27+,28-/m0/s1.
What are the key properties of (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal?
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal has a molecular weight of 627.00 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[[(2S,6R)-4,4-dimethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-1,3-dithian-2-yl]-4-methylpentanal is sourced from PubChem (CID 10952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).