(2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal

C28H47IO5Si — CID 134990657

About (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal

(2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal (PubChem CID 134990657) has the molecular formula C28H47IO5Si and a molecular weight of 618.67 g/mol. Its IUPAC name is (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal.

Molecular Properties

• Compound Name: (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal
• PubChem CID: 134990657
• Molecular Formula: C28H47IO5Si
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.22
• IUPAC Name: (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal
• SMILES: COc1ccc(CO[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C=O)[C@H]2CO[C@H](CI)C2)cc1
• InChI: InChI=1S/C28H47IO5Si/c1-19(2)35(20(3)4,21(5)6)34-27(22(7)16-30)14-28(24-13-26(15-29)32-18-24)33-17-23-9-11-25(31-8)12-10-23/h9-12,16,19-22,24,26-28H,13-15,17-18H2,1-8H3/t22-,24+,26-,27-,28-/m0/s1
• InChIKey: WDFKIMPZYVTDHB-FTISQDLESA-N
• XLogP: 7.21
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal?

The IUPAC name of (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal (CID 134990657) is (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal.

What is the SMILES notation for (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal?

The canonical SMILES for (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal is COc1ccc(CO[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)C=O)[C@H]2CO[C@H](CI)C2)cc1.

What is the InChIKey of (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal?

The InChIKey is WDFKIMPZYVTDHB-FTISQDLESA-N. The full InChI is InChI=1S/C28H47IO5Si/c1-19(2)35(20(3)4,21(5)6)34-27(22(7)16-30)14-28(24-13-26(15-29)32-18-24)33-17-23-9-11-25(31-8)12-10-23/h9-12,16,19-22,24,26-28H,13-15,17-18H2,1-8H3/t22-,24+,26-,27-,28-/m0/s1.

What are the key properties of (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal?

(2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal has a molecular weight of 618.67 g/mol, XLogP of 7.21, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S)-5-[(3R,5S)-5-(iodomethyl)oxolan-3-yl]-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-tri(propan-2-yl)silyloxypentanal is sourced from PubChem (CID 134990657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).