(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal

C33H44O4Si — CID 23636317

About (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal (PubChem CID 23636317) has the molecular formula C33H44O4Si and a molecular weight of 532.80 g/mol. Its IUPAC name is (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal.

Molecular Properties

• Compound Name: (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
• PubChem CID: 23636317
• Molecular Formula: C33H44O4Si
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.30
• IUPAC Name: (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
• SMILES: COc1ccc(CO[C@H](CC=O)[C@H](C)C[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
• InChI: InChI=1S/C33H44O4Si/c1-26(23-27(2)32(21-22-34)36-25-28-17-19-29(35-6)20-18-28)24-37-38(33(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22,26-27,32H,21,23-25H2,1-6H3/t26-,27+,32+/m0/s1
• InChIKey: HBKIZCMCYBJCMY-PYYUSEHKSA-N
• XLogP: 6.41
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.80
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal?

The IUPAC name of (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal (CID 23636317) is (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal.

What is the SMILES notation for (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal?

The canonical SMILES for (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal is COc1ccc(CO[C@H](CC=O)[C@H](C)C[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.

What is the InChIKey of (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal?

The InChIKey is HBKIZCMCYBJCMY-PYYUSEHKSA-N. The full InChI is InChI=1S/C33H44O4Si/c1-26(23-27(2)32(21-22-34)36-25-28-17-19-29(35-6)20-18-28)24-37-38(33(3,4)5,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22,26-27,32H,21,23-25H2,1-6H3/t26-,27+,32+/m0/s1.

What are the key properties of (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal?

(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal has a molecular weight of 532.80 g/mol, XLogP of 6.41, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal is sourced from PubChem (CID 23636317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).