(3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one

C31H60O3Si2 — CID 134919208

About (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one

(3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one (PubChem CID 134919208) has the molecular formula C31H60O3Si2 and a molecular weight of 536.99 g/mol. Its IUPAC name is (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
• PubChem CID: 134919208
• Molecular Formula: C31H60O3Si2
• Molecular Weight: 536.99 g/mol
• Exact Mass: 536.41
• IUPAC Name: (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one
• SMILES: CCCCC/C=C\C/C=C\C[C@H](C[C@@H]1OC(=O)[C@@]1(CCCCCC)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H60O3Si2/c1-11-13-15-17-18-19-20-21-22-24-27(34-36(9,10)30(3,4)5)26-28-31(29(32)33-28,35(6,7)8)25-23-16-14-12-2/h18-19,21-22,27-28H,11-17,20,23-26H2,1-10H3/b19-18-,22-21-/t27-,28+,31+/m1/s1
• InChIKey: NHRNSPGEIJSDQX-RJRGVSTMSA-N
• XLogP: 10.21
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.99
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', '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 (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The IUPAC name of (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one (CID 134919208) is (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one.

What is the SMILES notation for (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The canonical SMILES for (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one is CCCCC/C=C\C/C=C\C[C@H](C[C@@H]1OC(=O)[C@@]1(CCCCCC)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

The InChIKey is NHRNSPGEIJSDQX-RJRGVSTMSA-N. The full InChI is InChI=1S/C31H60O3Si2/c1-11-13-15-17-18-19-20-21-22-24-27(34-36(9,10)30(3,4)5)26-28-31(29(32)33-28,35(6,7)8)25-23-16-14-12-2/h18-19,21-22,27-28H,11-17,20,23-26H2,1-10H3/b19-18-,22-21-/t27-,28+,31+/m1/s1.

What are the key properties of (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one?

(3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one has a molecular weight of 536.99 g/mol, XLogP of 10.21, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[(2R,4Z,7Z)-2-[tert-butyl(dimethyl)silyl]oxytrideca-4,7-dienyl]-3-hexyl-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 134919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).