(1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol

C44H76O8S2Si2 — CID 134930701

About (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol

(1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol (PubChem CID 134930701) has the molecular formula C44H76O8S2Si2 and a molecular weight of 853.39 g/mol. Its IUPAC name is (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol.

Molecular Properties

• Compound Name: (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol
• PubChem CID: 134930701
• Molecular Formula: C44H76O8S2Si2
• Molecular Weight: 853.39 g/mol
• Exact Mass: 852.45
• IUPAC Name: (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol
• SMILES: CC[Si](CC)(CC)O[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O[C@H]3C[C@@]2(C)O[C@@]1(C)[C@@H](O)CC(OCCCC1SCCCS1)c1ccccc1
• InChI: InChI=1S/C44H76O8S2Si2/c1-12-55(13-2,14-3)51-39-28-38-43(10,29-35-33(49-38)26-34-36(48-35)30-47-56(50-34,41(4,5)6)42(7,8)9)52-44(39,11)37(45)27-32(31-20-16-15-17-21-31)46-23-18-22-40-53-24-19-25-54-40/h15-17,20-21,32-40,45H,12-14,18-19,22-30H2,1-11H3/t32?,33-,34+,35+,36-,37+,38+,39-,43-,44+/m1/s1
• InChIKey: GDBKPXMZMBSXFP-BYKBEKJXSA-N
• XLogP: 10.57
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.39
LogP ≤ 5	10.57
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'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol?

The IUPAC name of (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol (CID 134930701) is (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol.

What is the SMILES notation for (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol?

The canonical SMILES for (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol is CC[Si](CC)(CC)O[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]4O[C@H]3C[C@@]2(C)O[C@@]1(C)[C@@H](O)CC(OCCCC1SCCCS1)c1ccccc1.

What is the InChIKey of (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol?

The InChIKey is GDBKPXMZMBSXFP-BYKBEKJXSA-N. The full InChI is InChI=1S/C44H76O8S2Si2/c1-12-55(13-2,14-3)51-39-28-38-43(10,29-35-33(49-38)26-34-36(48-35)30-47-56(50-34,41(4,5)6)42(7,8)9)52-44(39,11)37(45)27-32(31-20-16-15-17-21-31)46-23-18-22-40-53-24-19-25-54-40/h15-17,20-21,32-40,45H,12-14,18-19,22-30H2,1-11H3/t32?,33-,34+,35+,36-,37+,38+,39-,43-,44+/m1/s1.

What are the key properties of (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol?

(1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol has a molecular weight of 853.39 g/mol, XLogP of 10.57, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1S,3R,8S,10R,12S,14R,15S,17R)-6,6-ditert-butyl-15,17-dimethyl-14-triethylsilyloxy-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl]-3-[3-(1,3-dithian-2-yl)propoxy]-3-phenylpropan-1-ol is sourced from PubChem (CID 134930701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).