(E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol

C32H70O4Si3 — CID 45103009

About (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol

(E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol (PubChem CID 45103009) has the molecular formula C32H70O4Si3 and a molecular weight of 603.17 g/mol. Its IUPAC name is (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol.

Molecular Properties

• Compound Name: (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol
• PubChem CID: 45103009
• Molecular Formula: C32H70O4Si3
• Molecular Weight: 603.17 g/mol
• Exact Mass: 602.46
• IUPAC Name: (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol
• SMILES: CC[Si](CC)(CC)O[C@H](C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C=C/[C@](C)(CO)O[Si](CC)(CC)CC
• InChI: InChI=1S/C32H70O4Si3/c1-16-38(17-2,18-3)35-30(25-28(8)29(9)34-37(14,15)31(10,11)12)27(7)23-22-24-32(13,26-33)36-39(19-4,20-5)21-6/h22,24,27-30,33H,16-21,23,25-26H2,1-15H3/b24-22+/t27-,28-,29-,30+,32+/m0/s1
• InChIKey: ZAEVPEYZWBMDJH-WMFKQDDBSA-N
• XLogP: 10.17
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.17
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
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 (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol?

The IUPAC name of (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol (CID 45103009) is (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol.

What is the SMILES notation for (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol?

The canonical SMILES for (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol is CC[Si](CC)(CC)O[C@H](C[C@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C=C/[C@](C)(CO)O[Si](CC)(CC)CC.

What is the InChIKey of (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol?

The InChIKey is ZAEVPEYZWBMDJH-WMFKQDDBSA-N. The full InChI is InChI=1S/C32H70O4Si3/c1-16-38(17-2,18-3)35-30(25-28(8)29(9)34-37(14,15)31(10,11)12)27(7)23-22-24-32(13,26-33)36-39(19-4,20-5)21-6/h22,24,27-30,33H,16-21,23,25-26H2,1-15H3/b24-22+/t27-,28-,29-,30+,32+/m0/s1.

What are the key properties of (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol?

(E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol has a molecular weight of 603.17 g/mol, XLogP of 10.17, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol is sourced from PubChem (CID 45103009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).