(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol

C52H102O7S2Si4 — CID 25105598

About (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol (PubChem CID 25105598) has the molecular formula C52H102O7S2Si4 and a molecular weight of 1015.86 g/mol. Its IUPAC name is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol.

Molecular Properties

• Compound Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
• PubChem CID: 25105598
• Molecular Formula: C52H102O7S2Si4
• Molecular Weight: 1015.86 g/mol
• Exact Mass: 1014.61
• IUPAC Name: (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol
• SMILES: CC(C)[Si](OC/C=C(\C[C@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(C(C)(C)COCc2ccccc2)SCCCS1)(C(C)C)C(C)C
• InChI: InChI=1S/C52H102O7S2Si4/c1-40(2)65(41(3)4,42(5)6)57-30-29-45(35-46(53)36-47(56-39-54-31-34-62(16,17)18)43(7)58-63(19,20)49(8,9)10)48(59-64(21,22)50(11,12)13)52(60-32-26-33-61-52)51(14,15)38-55-37-44-27-24-23-25-28-44/h23-25,27-29,40-43,46-48,53H,26,30-39H2,1-22H3/b45-29+/t43-,46+,47-,48+/m1/s1
• InChIKey: USDQESGAIKFPTC-LPSWGVQESA-N
• XLogP: 15.55
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.86
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The IUPAC name of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol (CID 25105598) is (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol.

What is the SMILES notation for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The canonical SMILES for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol is CC(C)[Si](OC/C=C(\C[C@H](O)C[C@@H](OCOCC[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1(C(C)(C)COCc2ccccc2)SCCCS1)(C(C)C)C(C)C.

What is the InChIKey of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

The InChIKey is USDQESGAIKFPTC-LPSWGVQESA-N. The full InChI is InChI=1S/C52H102O7S2Si4/c1-40(2)65(41(3)4,42(5)6)57-30-29-45(35-46(53)36-47(56-39-54-31-34-62(16,17)18)43(7)58-63(19,20)49(8,9)10)48(59-64(21,22)50(11,12)13)52(60-32-26-33-61-52)51(14,15)38-55-37-44-27-24-23-25-28-44/h23-25,27-29,40-43,46-48,53H,26,30-39H2,1-22H3/b45-29+/t43-,46+,47-,48+/m1/s1.

What are the key properties of (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol?

(E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol has a molecular weight of 1015.86 g/mol, XLogP of 15.55, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[2-(2-methyl-1-phenylmethoxypropan-2-yl)-1,3-dithian-2-yl]methyl]-7-(2-trimethylsilylethoxymethoxy)-1-tri(propan-2-yl)silyloxynon-2-en-5-ol is sourced from PubChem (CID 25105598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).