2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate

C26H42O4Si — CID 11166757

About 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate

2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate (PubChem CID 11166757) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
• PubChem CID: 11166757
• Molecular Formula: C26H42O4Si
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.29
• IUPAC Name: 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate
• SMILES: C/C=C/C(C[C@H]1CC[C@H](C)[C@H](CCOC(=O)c2ccccc2)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H42O4Si/c1-8-12-23(30-31(6,7)26(3,4)5)19-22-16-15-20(2)24(29-22)17-18-28-25(27)21-13-10-9-11-14-21/h8-14,20,22-24H,15-19H2,1-7H3/b12-8+/t20-,22+,23?,24-/m0/s1
• InChIKey: QPLZLUHTDNBPFF-FYSASWRESA-N
• XLogP: 6.77
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
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 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate?

The IUPAC name of 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate (CID 11166757) is 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate.

What is the SMILES notation for 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate?

The canonical SMILES for 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate is C/C=C/C(C[C@H]1CC[C@H](C)[C@H](CCOC(=O)c2ccccc2)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate?

The InChIKey is QPLZLUHTDNBPFF-FYSASWRESA-N. The full InChI is InChI=1S/C26H42O4Si/c1-8-12-23(30-31(6,7)26(3,4)5)19-22-16-15-20(2)24(29-22)17-18-28-25(27)21-13-10-9-11-14-21/h8-14,20,22-24H,15-19H2,1-7H3/b12-8+/t20-,22+,23?,24-/m0/s1.

What are the key properties of 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate?

2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate has a molecular weight of 446.70 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,6R)-6-[(E)-2-[tert-butyl(dimethyl)silyl]oxypent-3-enyl]-3-methyloxan-2-yl]ethyl benzoate is sourced from PubChem (CID 11166757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).