(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol

C45H82O7Si3 — CID 102445359

About (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol

(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol (PubChem CID 102445359) has the molecular formula C45H82O7Si3 and a molecular weight of 819.40 g/mol. Its IUPAC name is (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol.

Molecular Properties

• Compound Name: (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
• PubChem CID: 102445359
• Molecular Formula: C45H82O7Si3
• Molecular Weight: 819.40 g/mol
• Exact Mass: 818.54
• IUPAC Name: (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol
• SMILES: CC[Si](CC)(CC)O[C@@H](CCOCc1ccccc1)C[C@H](O)C[C@H](O)C[C@@H](C[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H82O7Si3/c1-12-54(13-2,14-3)51-42(28-30-48-36-38-24-20-18-21-25-38)33-40(46)32-41(47)34-44(50-53(10,11)45(7,8)9)35-43(52-55(15-4,16-5)17-6)29-31-49-37-39-26-22-19-23-27-39/h18-27,40-44,46-47H,12-17,28-37H2,1-11H3/t40-,41+,42+,43+,44+/m1/s1
• InChIKey: MYINILSPEJXWHE-NJDPJYPMSA-N
• XLogP: 11.65
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.40
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol?

The IUPAC name of (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol (CID 102445359) is (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol.

What is the SMILES notation for (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol?

The canonical SMILES for (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol is CC[Si](CC)(CC)O[C@@H](CCOCc1ccccc1)C[C@H](O)C[C@H](O)C[C@@H](C[C@H](CCOCc1ccccc1)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol?

The InChIKey is MYINILSPEJXWHE-NJDPJYPMSA-N. The full InChI is InChI=1S/C45H82O7Si3/c1-12-54(13-2,14-3)51-42(28-30-48-36-38-24-20-18-21-25-38)33-40(46)32-41(47)34-44(50-53(10,11)45(7,8)9)35-43(52-55(15-4,16-5)17-6)29-31-49-37-39-26-22-19-23-27-39/h18-27,40-44,46-47H,12-17,28-37H2,1-11H3/t40-,41+,42+,43+,44+/m1/s1.

What are the key properties of (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol?

(3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol has a molecular weight of 819.40 g/mol, XLogP of 11.65, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,7S,9S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-1,13-bis(phenylmethoxy)-3,11-bis(triethylsilyloxy)tridecane-5,7-diol is sourced from PubChem (CID 102445359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).