(1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol

C49H98O10Si4 — CID 10629726

About (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol

(1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol (PubChem CID 10629726) has the molecular formula C49H98O10Si4 and a molecular weight of 959.66 g/mol. Its IUPAC name is (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol.

Molecular Properties

• Compound Name: (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol
• PubChem CID: 10629726
• Molecular Formula: C49H98O10Si4
• Molecular Weight: 959.66 g/mol
• Exact Mass: 958.62
• IUPAC Name: (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol
• SMILES: CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](O)CC/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](/C=C/CCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O2)O1
• InChI: InChI=1S/C49H98O10Si4/c1-16-17-24-42(54-38-51-32-35-60(5,6)7)41(50)23-20-21-26-44(56-40-53-34-37-62(11,12)13)46-28-30-48(59-46)47-29-27-45(58-47)43(55-39-52-33-36-61(8,9)10)25-19-18-22-31-57-63(14,15)49(2,3)4/h17,19,21,24-26,41-48,50H,16,18,20,22-23,27-40H2,1-15H3/b24-17+,25-19+,26-21+/t41-,42+,43-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: FNAXQIOVVTWDRC-SAAVWQIISA-N
• XLogP: 12.20
• TPSA: 103.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.66
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol?

The IUPAC name of (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol (CID 10629726) is (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol.

What is the SMILES notation for (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol?

The canonical SMILES for (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol is CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](O)CC/C=C/[C@@H](OCOCC[Si](C)(C)C)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](/C=C/CCCO[Si](C)(C)C(C)(C)C)OCOCC[Si](C)(C)C)O2)O1.

What is the InChIKey of (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol?

The InChIKey is FNAXQIOVVTWDRC-SAAVWQIISA-N. The full InChI is InChI=1S/C49H98O10Si4/c1-16-17-24-42(54-38-51-32-35-60(5,6)7)41(50)23-20-21-26-44(56-40-53-34-37-62(11,12)13)46-28-30-48(59-46)47-29-27-45(58-47)43(55-39-52-33-36-61(8,9)10)25-19-18-22-31-57-63(14,15)49(2,3)4/h17,19,21,24-26,41-48,50H,16,18,20,22-23,27-40H2,1-15H3/b24-17+,25-19+,26-21+/t41-,42+,43-,44-,45-,46-,47-,48-/m1/s1.

What are the key properties of (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol?

(1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol has a molecular weight of 959.66 g/mol, XLogP of 12.20, 34 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol is sourced from PubChem (CID 10629726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).