(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol

C25H34O2S2Si — CID 134936259

IUPAC(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
SMILESC=C[C@@H](C1SCCCS1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O2S2Si/c1-5-22(24-28-17-12-18-29-24)23(26)19-27-30(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-16,22-24,26H,1,12,17-19H2,2-4H3/t22-,23-/m1/s1
InChIKeyPYQQQHSXVOMYSQ-DHIUTWEWSA-N
MW458.77 g/mol
LogP4.92
Rot. Bonds8

About (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol

(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol (PubChem CID 134936259) has the molecular formula C25H34O2S2Si and a molecular weight of 458.77 g/mol. Its IUPAC name is (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
PubChem CID134936259
Molecular FormulaC25H34O2S2Si
Molecular Weight458.77 g/mol
Exact Mass458.18
IUPAC Name(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol
SMILESC=C[C@@H](C1SCCCS1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C25H34O2S2Si/c1-5-22(24-28-17-12-18-29-24)23(26)19-27-30(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-16,22-24,26H,1,12,17-19H2,2-4H3/t22-,23-/m1/s1
InChIKeyPYQQQHSXVOMYSQ-DHIUTWEWSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.77
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-diphenylsilane
CID 10982624
Tert-butyl-[2-(2-methyl-1,3-dithian-2-yl)ethoxy]-diphenylsilane
CID 11004259
[(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-3-yl]methanol
CID 11588825
[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-3-yl]methanol
CID 11610429
tert-butyl-[(3R)-4-(1,3-dithian-2-yl)-3-methylbutoxy]-diphenylsilane
CID 24755802
4-[Tert-butyl(diphenyl)silyl]oxy-1-(1,3-dithiolan-2-yl)tetradecan-3-ol
CID 134906130
(2S,3S)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)butan-2-ol
CID 134936237
(E,2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-[2-tri(propan-2-yl)silyl-1,3-dithian-2-yl]pent-3-en-2-ol
CID 134937020
(3S,4R,6S)-3-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)heptane-1,4-diol
CID 139116864
(3R,5S)-1-[tert-butyl(diphenyl)silyl]oxy-6-(1,3-dithian-2-yl)-6-methylheptane-3,5-diol
CID 101414683
(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 (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol?
The IUPAC name of (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol (CID 134936259) is (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol.
What is the SMILES notation for (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol?
The canonical SMILES for (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol is C=C[C@@H](C1SCCCS1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol?
The InChIKey is PYQQQHSXVOMYSQ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H34O2S2Si/c1-5-22(24-28-17-12-18-29-24)23(26)19-27-30(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-16,22-24,26H,1,12,17-19H2,2-4H3/t22-,23-/m1/s1.
What are the key properties of (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol?
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol has a molecular weight of 458.77 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-(1,3-dithian-2-yl)pent-4-en-2-ol is sourced from PubChem (CID 134936259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).