(3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol

C27H56O6Si2 — CID 102356585

About (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol

(3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol (PubChem CID 102356585) has the molecular formula C27H56O6Si2 and a molecular weight of 532.91 g/mol. Its IUPAC name is (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol.

Molecular Properties

• Compound Name: (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol
• PubChem CID: 102356585
• Molecular Formula: C27H56O6Si2
• Molecular Weight: 532.91 g/mol
• Exact Mass: 532.36
• IUPAC Name: (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol
• SMILES: COCO[C@@H]([C@@H](C)CC[C@H](OCOC)[C@H](C)[C@@H](O)C#C[Si](C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H56O6Si2/c1-21(26(32-20-30-8)22(2)18-33-35(12,13)27(4,5)6)14-15-25(31-19-29-7)23(3)24(28)16-17-34(9,10)11/h21-26,28H,14-15,18-20H2,1-13H3/t21-,22-,23+,24-,25-,26-/m0/s1
• InChIKey: CVYMDBQLRBDCCS-KHHRQSBUSA-N
• XLogP: 5.92
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.91
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol?

The IUPAC name of (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol (CID 102356585) is (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol.

What is the SMILES notation for (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol?

The canonical SMILES for (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol is COCO[C@@H]([C@@H](C)CC[C@H](OCOC)[C@H](C)[C@@H](O)C#C[Si](C)(C)C)[C@@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol?

The InChIKey is CVYMDBQLRBDCCS-KHHRQSBUSA-N. The full InChI is InChI=1S/C27H56O6Si2/c1-21(26(32-20-30-8)22(2)18-33-35(12,13)27(4,5)6)14-15-25(31-19-29-7)23(3)24(28)16-17-34(9,10)11/h21-26,28H,14-15,18-20H2,1-13H3/t21-,22-,23+,24-,25-,26-/m0/s1.

What are the key properties of (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol?

(3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol has a molecular weight of 532.91 g/mol, XLogP of 5.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,8S,9S,10S)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-bis(methoxymethoxy)-4,8,10-trimethyl-1-trimethylsilylundec-1-yn-3-ol is sourced from PubChem (CID 102356585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).