(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol

C28H42O2S2Si — CID 10673088

IUPAC(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol
SMILESC[C@H](C[C@@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C28H42O2S2Si/c1-22(26-31-18-13-19-32-26)20-25(29)28(5,6)21-30-33(27(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26,29H,13,18-21H2,1-6H3/t22-,25-/m1/s1
InChIKeyWHNNHCGJYWWQPF-RCZVLFRGSA-N
MW502.86 g/mol
LogP6.17
Rot. Bonds9

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

(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol (PubChem CID 10673088) has the molecular formula C28H42O2S2Si and a molecular weight of 502.86 g/mol. Its IUPAC name is (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol
PubChem CID10673088
Molecular FormulaC28H42O2S2Si
Molecular Weight502.86 g/mol
Exact Mass502.24
IUPAC Name(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol
SMILESC[C@H](C[C@@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1
InChIInChI=1S/C28H42O2S2Si/c1-22(26-31-18-13-19-32-26)20-25(29)28(5,6)21-30-33(27(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26,29H,13,18-21H2,1-6H3/t22-,25-/m1/s1
InChIKeyWHNNHCGJYWWQPF-RCZVLFRGSA-N
XLogP6.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 56.17
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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-6-en-2-ol
CID 11677043
tert-butyl-[(3R)-4-(1,3-dithian-2-yl)-3-methylbutoxy]-diphenylsilane
CID 24755802
(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
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 134936259
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
[3-[2-[1-[Tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate
CID 102121813
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
3,5-Dibenzyl-3-(hydroxymethyl)-5-(2-hydroxy-4-methylpentyl)thian-4-ol
CID 53920351
(3R,4R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 57747713
(3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyl-6-methylsulfanyloxan-3-ol
CID 60038008

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol?
The IUPAC name of (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol (CID 10673088) is (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol.
What is the SMILES notation for (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol?
The canonical SMILES for (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol is C[C@H](C[C@@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1SCCCS1.
What is the InChIKey of (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol?
The InChIKey is WHNNHCGJYWWQPF-RCZVLFRGSA-N. The full InChI is InChI=1S/C28H42O2S2Si/c1-22(26-31-18-13-19-32-26)20-25(29)28(5,6)21-30-33(27(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25-26,29H,13,18-21H2,1-6H3/t22-,25-/m1/s1.
What are the key properties of (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol?
(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol has a molecular weight of 502.86 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol is sourced from PubChem (CID 10673088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).