(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol

C37H48O3SSi — CID 11114673

About (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol

(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol (PubChem CID 11114673) has the molecular formula C37H48O3SSi and a molecular weight of 600.94 g/mol. Its IUPAC name is (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol.

Molecular Properties

• Compound Name: (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
• PubChem CID: 11114673
• Molecular Formula: C37H48O3SSi
• Molecular Weight: 600.94 g/mol
• Exact Mass: 600.31
• IUPAC Name: (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol
• SMILES: C/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1)CO
• InChI: InChI=1S/C37H48O3SSi/c1-29(28-38)16-15-17-30(2)35-26-31(27-36(40-35)41-32-18-9-6-10-19-32)24-25-39-42(37(3,4)5,33-20-11-7-12-21-33)34-22-13-8-14-23-34/h6-23,30-31,35-36,38H,24-28H2,1-5H3/b17-15+,29-16+/t30-,31-,35-,36+/m1/s1
• InChIKey: GQCWEQGZCSGVBI-OJBPCARDSA-N
• XLogP: 8.00
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol?

The IUPAC name of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol (CID 11114673) is (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol.

What is the SMILES notation for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol?

The canonical SMILES for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol is C/C(=C\C=C\[C@@H](C)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1)CO.

What is the InChIKey of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol?

The InChIKey is GQCWEQGZCSGVBI-OJBPCARDSA-N. The full InChI is InChI=1S/C37H48O3SSi/c1-29(28-38)16-15-17-30(2)35-26-31(27-36(40-35)41-32-18-9-6-10-19-32)24-25-39-42(37(3,4)5,33-20-11-7-12-21-33)34-22-13-8-14-23-34/h6-23,30-31,35-36,38H,24-28H2,1-5H3/b17-15+,29-16+/t30-,31-,35-,36+/m1/s1.

What are the key properties of (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol?

(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol has a molecular weight of 600.94 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dien-1-ol is sourced from PubChem (CID 11114673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).