[(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane

C28H46O5SSi — CID 102089646

About [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane

[(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane (PubChem CID 102089646) has the molecular formula C28H46O5SSi and a molecular weight of 522.82 g/mol. Its IUPAC name is [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane
• PubChem CID: 102089646
• Molecular Formula: C28H46O5SSi
• Molecular Weight: 522.82 g/mol
• Exact Mass: 522.28
• IUPAC Name: [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane
• SMILES: CO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1
• InChI: InChI=1S/C28H46O5SSi/c1-23(2)35(24(3)4,25(5)6)32-21-13-9-10-15-26-16-14-19-28(31-7,33-26)20-22-34(29,30)27-17-11-8-12-18-27/h8,10-12,14-18,23-26H,9,13,19-22H2,1-7H3/b15-10+/t26-,28-/m0/s1
• InChIKey: IKYQIJWUSZDBJG-JAJOQWSQSA-N
• XLogP: 7.07
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.82
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane?

The IUPAC name of [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane (CID 102089646) is [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane.

What is the SMILES notation for [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane?

The canonical SMILES for [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane is CO[C@@]1(CCS(=O)(=O)c2ccccc2)CC=C[C@H](/C=C/CCCO[Si](C(C)C)(C(C)C)C(C)C)O1.

What is the InChIKey of [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane?

The InChIKey is IKYQIJWUSZDBJG-JAJOQWSQSA-N. The full InChI is InChI=1S/C28H46O5SSi/c1-23(2)35(24(3)4,25(5)6)32-21-13-9-10-15-26-16-14-19-28(31-7,33-26)20-22-34(29,30)27-17-11-8-12-18-27/h8,10-12,14-18,23-26H,9,13,19-22H2,1-7H3/b15-10+/t26-,28-/m0/s1.

What are the key properties of [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane?

[(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane has a molecular weight of 522.82 g/mol, XLogP of 7.07, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoxy]-tri(propan-2-yl)silane is sourced from PubChem (CID 102089646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).