(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol

C31H54O5S2Si — CID 72713815

IUPAC(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol
SMILESCCC1(CC)O[C@@H](CO)C[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC2(CCc3ccccc3)SCCCS2)O1
InChIInChI=1S/C31H54O5S2Si/c1-8-30(9-2)35-25(22-32)20-28(36-30)26(23-34-39(6,7)29(3,4)5)27(33)21-31(37-18-13-19-38-31)17-16-24-14-11-10-12-15-24/h10-12,14-15,25-28,32-33H,8-9,13,16-23H2,1-7H3/t25-,26-,27+,28+/m1/s1
InChIKeyKNHFMESWOKHDSO-VIJSPRBVSA-N
MW598.99 g/mol
LogP7.26
Rot. Bonds13

About (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol

(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol (PubChem CID 72713815) has the molecular formula C31H54O5S2Si and a molecular weight of 598.99 g/mol. Its IUPAC name is (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol
PubChem CID72713815
Molecular FormulaC31H54O5S2Si
Molecular Weight598.99 g/mol
Exact Mass598.32
IUPAC Name(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol
SMILESCCC1(CC)O[C@@H](CO)C[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC2(CCc3ccccc3)SCCCS2)O1
InChIInChI=1S/C31H54O5S2Si/c1-8-30(9-2)35-25(22-32)20-28(36-30)26(23-34-39(6,7)29(3,4)5)27(33)21-31(37-18-13-19-38-31)17-16-24-14-11-10-12-15-24/h10-12,14-15,25-28,32-33H,8-9,13,16-23H2,1-7H3/t25-,26-,27+,28+/m1/s1
InChIKeyKNHFMESWOKHDSO-VIJSPRBVSA-N
XLogP7.26
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
(2S,4S)-1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]-1,3-dithian-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4-triethylsilyloxyhexan-2-ol
CID 10975003
(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-1,3-dithian-2-yl]butan-2-ol
CID 11071805
CID 11490834
CID 11490834
(2R)-1-[2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-(2-methoxypropan-2-yloxy)propan-2-ol
CID 102505082
(2S)-1-[2-[[(4R,6R)-6-[(2R,5S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-2-(2-trimethylsilylethoxymethoxy)octyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-1,3-dithian-2-yl]-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]propan-2-ol
CID 134874922
(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dithian-2-yl]butan-2-ol
CID 134878532
(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
(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
(4S,6S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-5-ol
CID 21585735
O-[(4S,6S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-5-yl] methylsulfanylmethanethioate
CID 21585736
(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(2-phenyl-1,3-dithian-2-yl)oxan-2-ol
CID 88974648

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol (CID 72713815) is (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol is CCC1(CC)O[C@@H](CO)C[C@@H]([C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)CC2(CCc3ccccc3)SCCCS2)O1.
What is the InChIKey of (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is KNHFMESWOKHDSO-VIJSPRBVSA-N. The full InChI is InChI=1S/C31H54O5S2Si/c1-8-30(9-2)35-25(22-32)20-28(36-30)26(23-34-39(6,7)29(3,4)5)27(33)21-31(37-18-13-19-38-31)17-16-24-14-11-10-12-15-24/h10-12,14-15,25-28,32-33H,8-9,13,16-23H2,1-7H3/t25-,26-,27+,28+/m1/s1.
What are the key properties of (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol?
(2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 598.99 g/mol, XLogP of 7.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-diethyl-6-(hydroxymethyl)-1,3-dioxan-4-yl]-1-[2-(2-phenylethyl)-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 72713815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).