(3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol

C32H66O3Si2 — CID 10940657

About (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol

(3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol (PubChem CID 10940657) has the molecular formula C32H66O3Si2 and a molecular weight of 555.05 g/mol. Its IUPAC name is (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol.

Molecular Properties

• Compound Name: (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol
• PubChem CID: 10940657
• Molecular Formula: C32H66O3Si2
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.46
• IUPAC Name: (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol
• SMILES: C=C/C(=C/C(C[C@H](C)C[C@@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)O)O[Si](C)(C)C(C)(C)C)CC
• InChI: InChI=1S/C32H66O3Si2/c1-15-29(16-2)24-30(34-36(13,14)32(10,11)12)23-26(7)22-25(6)20-21-31(27(8)28(9)33)35-37(17-3,18-4)19-5/h15,24-28,30-31,33H,1,16-23H2,2-14H3/b29-24-/t25-,26+,27+,28?,30?,31-/m0/s1
• InChIKey: YXCBQWOOSKBZFE-WKZJZYAXSA-N
• XLogP: 10.14
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol?

The IUPAC name of (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol (CID 10940657) is (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol.

What is the SMILES notation for (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol?

The canonical SMILES for (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol is C=C/C(=C/C(C[C@H](C)C[C@@H](C)CC[C@H](O[Si](CC)(CC)CC)[C@H](C)C(C)O)O[Si](C)(C)C(C)(C)C)CC.

What is the InChIKey of (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol?

The InChIKey is YXCBQWOOSKBZFE-WKZJZYAXSA-N. The full InChI is InChI=1S/C32H66O3Si2/c1-15-29(16-2)24-30(34-36(13,14)32(10,11)12)23-26(7)22-25(6)20-21-31(27(8)28(9)33)35-37(17-3,18-4)19-5/h15,24-28,30-31,33H,1,16-23H2,2-14H3/b29-24-/t25-,26+,27+,28?,30?,31-/m0/s1.

What are the key properties of (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol?

(3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol has a molecular weight of 555.05 g/mol, XLogP of 10.14, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,7S,9R,12E)-11-[tert-butyl(dimethyl)silyl]oxy-13-ethyl-3,7,9-trimethyl-4-triethylsilyloxypentadeca-12,14-dien-2-ol is sourced from PubChem (CID 10940657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).