1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one

C33H68O5Si3 — CID 11354117

About 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one

1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one (PubChem CID 11354117) has the molecular formula C33H68O5Si3 and a molecular weight of 629.16 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one
• PubChem CID: 11354117
• Molecular Formula: C33H68O5Si3
• Molecular Weight: 629.16 g/mol
• Exact Mass: 628.44
• IUPAC Name: 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one
• SMILES: CC(=O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C33H68O5Si3/c1-24(26(3)36-39(13,14)31(4,5)6)20-19-21-27-23-35-28(22-25(2)34)30(38-41(17,18)33(10,11)12)29(27)37-40(15,16)32(7,8)9/h19-20,24,26-30H,21-23H2,1-18H3/b20-19+/t24-,26+,27+,28+,29-,30+/m1/s1
• InChIKey: CISMTJKSFZNQSS-FZEPUUBTSA-N
• XLogP: 9.75
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.16
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one?

The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one (CID 11354117) is 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one.

What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one?

The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one?

The InChIKey is CISMTJKSFZNQSS-FZEPUUBTSA-N. The full InChI is InChI=1S/C33H68O5Si3/c1-24(26(3)36-39(13,14)31(4,5)6)20-19-21-27-23-35-28(22-25(2)34)30(38-41(17,18)33(10,11)12)29(27)37-40(15,16)32(7,8)9/h19-20,24,26-30H,21-23H2,1-18H3/b20-19+/t24-,26+,27+,28+,29-,30+/m1/s1.

What are the key properties of 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one?

1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one has a molecular weight of 629.16 g/mol, XLogP of 9.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enyl]oxan-2-yl]propan-2-one is sourced from PubChem (CID 11354117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).