(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol

C20H42O2S2Si — CID 11015021

IUPAC(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol
SMILESCCC1(C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS1
InChIInChI=1S/C20H42O2S2Si/c1-10-20(23-12-11-13-24-20)14-17(21)16(4)18(15(2)3)22-25(8,9)19(5,6)7/h15-18,21H,10-14H2,1-9H3/t16-,17+,18+/m0/s1
InChIKeyHDRTUTNDXCWHNI-RCCFBDPRSA-N
MW406.77 g/mol
LogP6.40
Rot. Bonds8

About (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol

(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol (PubChem CID 11015021) has the molecular formula C20H42O2S2Si and a molecular weight of 406.77 g/mol. Its IUPAC name is (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol
PubChem CID11015021
Molecular FormulaC20H42O2S2Si
Molecular Weight406.77 g/mol
Exact Mass406.24
IUPAC Name(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol
SMILESCCC1(C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS1
InChIInChI=1S/C20H42O2S2Si/c1-10-20(23-12-11-13-24-20)14-17(21)16(4)18(15(2)3)22-25(8,9)19(5,6)7/h15-18,21H,10-14H2,1-9H3/t16-,17+,18+/m0/s1
InChIKeyHDRTUTNDXCWHNI-RCCFBDPRSA-N
XLogP6.40
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.77
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 11515848
(3R,4R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(1,3-dithian-2-yl)-3-methyloctan-2-ol
CID 134936257
tert-butyl-[(2R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2,6-dimethylheptan-4-yl]oxy-dimethylsilane
CID 11733903
(2R,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-4,6-dimethoxy-2,8-dimethylnonan-1-ol
CID 22855820
(2R,4S,5R,6S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethoxy-2-methylnonan-1-ol
CID 11070660
(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol
CID 11176841
(4S,5S,6S,8R)-1-[tert-butyl(dimethyl)silyl]oxy-8-(1,3-dithian-2-yl)-4,6-dimethylnon-2-yn-5-ol
CID 11350573
(2S,3R,4R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-6-(2-ethyl-1,3-dithiolan-2-yl)-2,4-dimethylheptane-3,4-diol
CID 11750579
(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)-2-ethylbutan-1-ol
CID 24770048
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dithian-2-yl)heptadecan-2-ol
CID 46830435
tert-butyl-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(1,3-dithian-2-yl)pentyl]-1,3-dithiolan-2-yl]-2-ethylbutoxy]-dimethylsilane
CID 71503867
tert-butyl-[(2S,6R)-7-(1,3-dithian-2-yl)-2,6-dimethylheptoxy]-dimethylsilane
CID 72737457

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol?
The IUPAC name of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol (CID 11015021) is (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol.
What is the SMILES notation for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol?
The canonical SMILES for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol is CCC1(C[C@@H](O)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)SCCCS1.
What is the InChIKey of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol?
The InChIKey is HDRTUTNDXCWHNI-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H42O2S2Si/c1-10-20(23-12-11-13-24-20)14-17(21)16(4)18(15(2)3)22-25(8,9)19(5,6)7/h15-18,21H,10-14H2,1-9H3/t16-,17+,18+/m0/s1.
What are the key properties of (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol?
(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol has a molecular weight of 406.77 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(2-ethyl-1,3-dithian-2-yl)-3,5-dimethylhexan-2-ol is sourced from PubChem (CID 11015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).