[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate

C30H46O10Si — CID 132564361

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate (PubChem CID 132564361) has the molecular formula C30H46O10Si and a molecular weight of 594.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate
• PubChem CID: 132564361
• Molecular Formula: C30H46O10Si
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.29
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCC#CC#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C30H46O10Si/c1-19(2)41(20(3)4,21(5)6)17-15-13-11-12-14-16-35-30-29(39-25(10)34)28(38-24(9)33)27(37-23(8)32)26(40-30)18-36-22(7)31/h19-21,26-30H,12,14,16,18H2,1-10H3/t26-,27-,28+,29-,30-/m1/s1
• InChIKey: GQKYSVYHCCJATP-CMPUJJQDSA-N
• XLogP: 4.09
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate (CID 132564361) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCC#CC#C[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate?

The InChIKey is GQKYSVYHCCJATP-CMPUJJQDSA-N. The full InChI is InChI=1S/C30H46O10Si/c1-19(2)41(20(3)4,21(5)6)17-15-13-11-12-14-16-35-30-29(39-25(10)34)28(38-24(9)33)27(37-23(8)32)26(40-30)18-36-22(7)31/h19-21,26-30H,12,14,16,18H2,1-10H3/t26-,27-,28+,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate has a molecular weight of 594.77 g/mol, XLogP of 4.09, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[7-tri(propan-2-yl)silylhepta-4,6-diynoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 132564361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).