octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate

C30H54O5Si — CID 10984194

About octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate

octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate (PubChem CID 10984194) has the molecular formula C30H54O5Si and a molecular weight of 522.84 g/mol. Its IUPAC name is octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

• Compound Name: octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
• PubChem CID: 10984194
• Molecular Formula: C30H54O5Si
• Molecular Weight: 522.84 g/mol
• Exact Mass: 522.37
• IUPAC Name: octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
• SMILES: CCC/C=C/C[C@H]1CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCC)[C@H](O[Si](C)(C)C(C)(C)C)C1=O
• InChI: InChI=1S/C30H54O5Si/c1-9-11-13-15-16-18-20-33-27(31)22-24(3)21-26-29(35-36(7,8)30(4,5)6)28(32)25(23-34-26)19-17-14-12-10-2/h14,17,22,25-26,29H,9-13,15-16,18-21,23H2,1-8H3/b17-14+,24-22+/t25-,26-,29-/m0/s1
• InChIKey: AVCNXEDKZSRXFX-TXVWQBJBSA-N
• XLogP: 7.95
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.84
LogP ≤ 5	7.95
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?

The IUPAC name of octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate (CID 10984194) is octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate.

What is the SMILES notation for octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?

The canonical SMILES for octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate is CCC/C=C/C[C@H]1CO[C@@H](C/C(C)=C/C(=O)OCCCCCCCC)[C@H](O[Si](C)(C)C(C)(C)C)C1=O.

What is the InChIKey of octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?

The InChIKey is AVCNXEDKZSRXFX-TXVWQBJBSA-N. The full InChI is InChI=1S/C30H54O5Si/c1-9-11-13-15-16-18-20-33-27(31)22-24(3)21-26-29(35-36(7,8)30(4,5)6)28(32)25(23-34-26)19-17-14-12-10-2/h14,17,22,25-26,29H,9-13,15-16,18-21,23H2,1-8H3/b17-14+,24-22+/t25-,26-,29-/m0/s1.

What are the key properties of octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?

octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 522.84 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for octyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-hex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 10984194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).