1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione

C32H64O7Si3 — CID 15529035

About 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione

1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione (PubChem CID 15529035) has the molecular formula C32H64O7Si3 and a molecular weight of 645.12 g/mol. Its IUPAC name is 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione.

Molecular Properties

• Compound Name: 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione
• PubChem CID: 15529035
• Molecular Formula: C32H64O7Si3
• Molecular Weight: 645.12 g/mol
• Exact Mass: 644.40
• IUPAC Name: 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione
• SMILES: CC[Si](CC)(CC)O[C@H]1CCCO[C@@H]1CC(=O)C(=O)C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)CC
• InChI: InChI=1S/C32H64O7Si3/c1-13-40(14-2,15-3)37-27-20-19-21-35-28(27)22-25(33)26(34)23-29-30(38-41(16-4,17-5)18-6)24-36-42(39-29,31(7,8)9)32(10,11)12/h27-30H,13-24H2,1-12H3/t27-,28+,29-,30+/m0/s1
• InChIKey: CKSJAUILEAUNMR-RRGQHJHPSA-N
• XLogP: 8.32
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.12
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione?

The IUPAC name of 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione (CID 15529035) is 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione.

What is the SMILES notation for 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione?

The canonical SMILES for 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione is CC[Si](CC)(CC)O[C@H]1CCCO[C@@H]1CC(=O)C(=O)C[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]1O[Si](CC)(CC)CC.

What is the InChIKey of 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione?

The InChIKey is CKSJAUILEAUNMR-RRGQHJHPSA-N. The full InChI is InChI=1S/C32H64O7Si3/c1-13-40(14-2,15-3)37-27-20-19-21-35-28(27)22-25(33)26(34)23-29-30(38-41(16-4,17-5)18-6)24-36-42(39-29,31(7,8)9)32(10,11)12/h27-30H,13-24H2,1-12H3/t27-,28+,29-,30+/m0/s1.

What are the key properties of 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione?

1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione has a molecular weight of 645.12 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S,5R)-2,2-ditert-butyl-5-triethylsilyloxy-1,3,2-dioxasilinan-4-yl]-4-[(2R,3S)-3-triethylsilyloxyoxan-2-yl]butane-2,3-dione is sourced from PubChem (CID 15529035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).