(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol

C27H40O3S2Si — CID 139116864

IUPAC(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
SMILESC[C@@H](C[C@@H](O)[C@H](CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C27H40O3S2Si/c1-21(26-31-18-11-19-32-26)20-24(29)25(16-17-28)30-33(27(2,3)4,22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26,28-29H,11,16-20H2,1-4H3/t21-,24+,25-/m0/s1
InChIKeyVYCNBVOZKQUOFP-GPUOULLFSA-N
MW504.83 g/mol
LogP4.90
Rot. Bonds10

About (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol

(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol (PubChem CID 139116864) has the molecular formula C27H40O3S2Si and a molecular weight of 504.83 g/mol. Its IUPAC name is (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol.

Molecular Properties

Compound Name(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
PubChem CID139116864
Molecular FormulaC27H40O3S2Si
Molecular Weight504.83 g/mol
Exact Mass504.22
IUPAC Name(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
SMILESC[C@@H](C[C@@H](O)[C@H](CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C27H40O3S2Si/c1-21(26-31-18-11-19-32-26)20-24(29)25(16-17-28)30-33(27(2,3)4,22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26,28-29H,11,16-20H2,1-4H3/t21-,24+,25-/m0/s1
InChIKeyVYCNBVOZKQUOFP-GPUOULLFSA-N
XLogP4.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.83
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
(7R,10R,11R)-7-[tert-butyl(diphenyl)silyl]oxy-1,5-dithiaspiro[5.5]undecane-10,11-diol
CID 46180439
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
CID 134928318
(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[2-[(2S)-5-hydroxypentan-2-yl]-1,3-dithiolan-2-yl]pentan-1-ol
CID 134930050
(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)butan-2-ol
CID 134936237
tert-butyl-[2-[(2S,3S,6R)-3-methyl-6-[[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]methyl]oxan-2-yl]ethoxy]-diphenylsilane
CID 134936241
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 134936259
(E)-1-[2-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-(2-methoxyethoxymethoxy)-3-methylbutyl]-1,3-dithian-2-yl]but-2-en-1-ol
CID 134936365
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
Methyl 6-O-(t-butyldiphenylsilyl)-1-thio-beta-D-galactopyranoside
CID 10718325
(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 57747713

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol?
The IUPAC name of (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol (CID 139116864) is (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol.
What is the SMILES notation for (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol?
The canonical SMILES for (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol is C[C@@H](C[C@@H](O)[C@H](CCO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1.
What is the InChIKey of (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol?
The InChIKey is VYCNBVOZKQUOFP-GPUOULLFSA-N. The full InChI is InChI=1S/C27H40O3S2Si/c1-21(26-31-18-11-19-32-26)20-24(29)25(16-17-28)30-33(27(2,3)4,22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,21,24-26,28-29H,11,16-20H2,1-4H3/t21-,24+,25-/m0/s1.
What are the key properties of (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol?
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol has a molecular weight of 504.83 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol is sourced from PubChem (CID 139116864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).