(3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial

C46H100O7Si5 — CID 134970719

About (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial

(3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial (PubChem CID 134970719) has the molecular formula C46H100O7Si5 and a molecular weight of 905.73 g/mol. Its IUPAC name is (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial.

Molecular Properties

• Compound Name: (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial
• PubChem CID: 134970719
• Molecular Formula: C46H100O7Si5
• Molecular Weight: 905.73 g/mol
• Exact Mass: 904.63
• IUPAC Name: (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial
• SMILES: CC(C)[Si](OC(C[C@H](C[C@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C46H100O7Si5/c1-35(2)58(36(3)4,37(5)6)53-42(33-40(51-56(23,24)45(13,14)15)31-38(27-29-47)49-54(19,20)43(7,8)9)34-41(52-57(25,26)46(16,17)18)32-39(28-30-48)50-55(21,22)44(10,11)12/h29-30,35-42H,27-28,31-34H2,1-26H3/t38-,39+,40-,41+,42?
• InChIKey: XJQGMTCWEGMETJ-DXDGJGPESA-N
• XLogP: 14.85
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.73
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial?

The IUPAC name of (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial (CID 134970719) is (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial.

What is the SMILES notation for (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial?

The canonical SMILES for (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial is CC(C)[Si](OC(C[C@H](C[C@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@@H](CC=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.

What is the InChIKey of (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial?

The InChIKey is XJQGMTCWEGMETJ-DXDGJGPESA-N. The full InChI is InChI=1S/C46H100O7Si5/c1-35(2)58(36(3)4,37(5)6)53-42(33-40(51-56(23,24)45(13,14)15)31-38(27-29-47)49-54(19,20)43(7,8)9)34-41(52-57(25,26)46(16,17)18)32-39(28-30-48)50-55(21,22)44(10,11)12/h29-30,35-42H,27-28,31-34H2,1-26H3/t38-,39+,40-,41+,42?.

What are the key properties of (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial?

(3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial has a molecular weight of 905.73 g/mol, XLogP of 14.85, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,9R,11R)-3,5,9,11-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-7-tri(propan-2-yl)silyloxytridecanedial is sourced from PubChem (CID 134970719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).