(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

C34H54O2S2Si2 — CID 134937020

About (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

(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 (PubChem CID 134937020) has the molecular formula C34H54O2S2Si2 and a molecular weight of 615.11 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134937020
• Molecular Formula: C34H54O2S2Si2
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.31
• IUPAC Name: (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
• SMILES: CC(C)[Si](C(C)C)(C(C)C)C1(C/C=C/[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
• InChI: InChI=1S/C34H54O2S2Si2/c1-27(2)39(28(3)4,29(5)6)34(37-24-17-25-38-34)23-16-18-30(35)26-36-40(33(7,8)9,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-16,18-22,27-30,35H,17,23-26H2,1-9H3/b18-16+/t30-/m0/s1
• InChIKey: ZKEAPFHSIIIRRL-RWSAHWFZSA-N
• XLogP: 8.65
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)[Si](C(C)C)(C(C)C)C1(C/C=C/[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.

What is the InChIKey of (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?

The InChIKey is ZKEAPFHSIIIRRL-RWSAHWFZSA-N. The full InChI is InChI=1S/C34H54O2S2Si2/c1-27(2)39(28(3)4,29(5)6)34(37-24-17-25-38-34)23-16-18-30(35)26-36-40(33(7,8)9,31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-16,18-22,27-30,35H,17,23-26H2,1-9H3/b18-16+/t30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 615.11 g/mol, XLogP of 8.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134937020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).