(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol

C29H44O3S2Si — CID 135011295

IUPAC(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC1(C[C@H](O)CCOCc2ccccc2)SCCCS1)c1ccccc1
InChIInChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-27(25-15-10-7-11-16-25)22-29(33-19-12-20-34-29)21-26(30)17-18-31-23-24-13-8-6-9-14-24/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1
InChIKeyJHTBYWICQCMKPO-SXOMAYOGSA-N
MW532.89 g/mol
LogP8.06
Rot. Bonds12

About (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol

(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol (PubChem CID 135011295) has the molecular formula C29H44O3S2Si and a molecular weight of 532.89 g/mol. Its IUPAC name is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol
PubChem CID135011295
Molecular FormulaC29H44O3S2Si
Molecular Weight532.89 g/mol
Exact Mass532.25
IUPAC Name(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CC1(C[C@H](O)CCOCc2ccccc2)SCCCS1)c1ccccc1
InChIInChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-27(25-15-10-7-11-16-25)22-29(33-19-12-20-34-29)21-26(30)17-18-31-23-24-13-8-6-9-14-24/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1
InChIKeyJHTBYWICQCMKPO-SXOMAYOGSA-N
XLogP8.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.89
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S*,4R*,6R*)-2-((Ethylthio)methyl)tetrahydro-4,6-diphenyl-2H-pyran-4-ol
CID 46224069
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)thian-3-ol
CID 134927398
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-5-trimethylsilylpent-4-yn-2-ol
CID 135010399
(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxythiolan-3-ol
CID 10528669
(2S,3R,4S)-4-(1,3-dithian-2-yl)-2-fluoro-3,4-bis(phenylmethoxy)butan-1-ol
CID 54252156
(8S,9S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.6]dodecan-11-ol
CID 10875413
(2S,4S)-1,5-bis[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]pentane-2,4-diol
CID 10898251
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
CID 10917661
[(2R,3S,4S)-6-(benzenesulfonyl)-3-methyl-2-(4-phenylmethoxybutyl)oxan-4-yl]oxy-tert-butyl-dimethylsilane
CID 10951578
[(8S,9S,10R,11R)-8-[tert-butyl(dimethyl)silyl]oxy-9,10-bis(phenylmethoxy)-1,5-dithiaspiro[5.5]undecan-11-yl]methanol
CID 11006229
(1S)-1-phenyl-2-[2-[(2S)-2-phenyl-2-trimethylsilyloxyethyl]-1,3-dithian-2-yl]ethanol
CID 11015561

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol?
The IUPAC name of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol (CID 135011295) is (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol.
What is the SMILES notation for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol?
The canonical SMILES for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol is CC(C)(C)[Si](C)(C)O[C@@H](CC1(C[C@H](O)CCOCc2ccccc2)SCCCS1)c1ccccc1.
What is the InChIKey of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol?
The InChIKey is JHTBYWICQCMKPO-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H44O3S2Si/c1-28(2,3)35(4,5)32-27(25-15-10-7-11-16-25)22-29(33-19-12-20-34-29)21-26(30)17-18-31-23-24-13-8-6-9-14-24/h6-11,13-16,26-27,30H,12,17-23H2,1-5H3/t26-,27+/m1/s1.
What are the key properties of (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol?
(2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol has a molecular weight of 532.89 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethyl]-1,3-dithian-2-yl]-4-phenylmethoxybutan-2-ol is sourced from PubChem (CID 135011295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).