(2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal

C31H62O3Si2 — CID 161304775

About (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal

(2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal (PubChem CID 161304775) has the molecular formula C31H62O3Si2 and a molecular weight of 539.01 g/mol. Its IUPAC name is (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal.

Molecular Properties

• Compound Name: (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal
• PubChem CID: 161304775
• Molecular Formula: C31H62O3Si2
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.42
• IUPAC Name: (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal
• SMILES: C=C/C=C\[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](C)CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
• InChI: InChI=1S/C31H62O3Si2/c1-16-17-18-25(4)30(33-35(11,12)13)28(7)24(3)20-19-23(2)21-26(5)29(27(6)22-32)34-36(14,15)31(8,9)10/h16-18,22-30H,1,19-21H2,2-15H3/b18-17-/t23-,24+,25-,26-,27-,28-,29+,30-/m0/s1
• InChIKey: IGJHHJAPBHDMTL-DJRSQAQFSA-N
• XLogP: 9.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal?

The IUPAC name of (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal (CID 161304775) is (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal.

What is the SMILES notation for (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal?

The canonical SMILES for (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal is C=C/C=C\[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@H](C)CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.

What is the InChIKey of (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal?

The InChIKey is IGJHHJAPBHDMTL-DJRSQAQFSA-N. The full InChI is InChI=1S/C31H62O3Si2/c1-16-17-18-25(4)30(33-35(11,12)13)28(7)24(3)20-19-23(2)21-26(5)29(27(6)22-32)34-36(14,15)31(8,9)10/h16-18,22-30H,1,19-21H2,2-15H3/b18-17-/t23-,24+,25-,26-,27-,28-,29+,30-/m0/s1.

What are the key properties of (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal?

(2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal has a molecular weight of 539.01 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal is sourced from PubChem (CID 161304775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).