(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol

C26H38O3SSi — CID 10906623

IUPAC(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O
InChIInChI=1S/C26H38O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,27H,17-19H2,1-6H3/t20-,23-,24+,30-/m0/s1
InChIKeyFRPAQSZHSXCKTK-KGPFVPCYSA-N
MW458.74 g/mol
LogP4.25
Rot. Bonds5

About (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol

(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 10906623) has the molecular formula C26H38O3SSi and a molecular weight of 458.74 g/mol. Its IUPAC name is (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID10906623
Molecular FormulaC26H38O3SSi
Molecular Weight458.74 g/mol
Exact Mass458.23
IUPAC Name(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O
InChIInChI=1S/C26H38O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,27H,17-19H2,1-6H3/t20-,23-,24+,30-/m0/s1
InChIKeyFRPAQSZHSXCKTK-KGPFVPCYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.74
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,6R)-6-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutyl]-3,3-dimethyl-2-(3-sulfanylpropylsulfanyl)oxan-4-ol
CID 134928318
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3R,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyloctan-3-ol
CID 10024687
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
7-(7-Hydroxy-4-methyl-4-phenylheptyl)sulfinyl-4-methyl-4-phenylheptan-1-ol
CID 18752616
8-(8-Hydroxy-5-methyl-5-phenyloctyl)sulfinyl-4-methyl-4-phenyloctan-1-ol
CID 18752782
1-Oxo-2,6-diphenylthian-4-ol
CID 23047099
3,5-Dibenzyl-3-(hydroxymethyl)-5-(2-hydroxy-4-methylpentyl)thian-4-ol
CID 53920351
3-(4-Hydroxy-1-phenyldodecan-3-yl)sulfinyl-1-phenyldodecan-4-ol
CID 139796792
(S)-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-phenylmethanol
CID 10096633
(6R)-6-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-8-methylsulfanyloctane-3,4-diol
CID 10344850
(3R,5R)-1-[tert-butyl(diphenyl)silyl]oxy-5-(1,3-dithian-2-yl)-2,2-dimethylhexan-3-ol
CID 10673088

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol (CID 10906623) is (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)[C@H](O)[C@@H]1C[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC[S@@]1=O.
What is the InChIKey of (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is FRPAQSZHSXCKTK-KGPFVPCYSA-N. The full InChI is InChI=1S/C26H38O3SSi/c1-25(2,3)24(27)23-19-20(17-18-30(23)28)29-31(26(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,27H,17-19H2,1-6H3/t20-,23-,24+,30-/m0/s1.
What are the key properties of (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol?
(1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 458.74 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxothian-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 10906623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).