(2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal

C39H53ClO7Si — CID 10996081

About (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal

(2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal (PubChem CID 10996081) has the molecular formula C39H53ClO7Si and a molecular weight of 697.39 g/mol. Its IUPAC name is (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal.

Molecular Properties

• Compound Name: (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
• PubChem CID: 10996081
• Molecular Formula: C39H53ClO7Si
• Molecular Weight: 697.39 g/mol
• Exact Mass: 696.32
• IUPAC Name: (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal
• SMILES: COc1ccc(CO[C@@H]([C@H](C=O)OCc2ccccc2)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)C(=O)C(C)Cl)cc1
• InChI: InChI=1S/C39H53ClO7Si/c1-28(40)34(42)35(45-26-30-18-14-11-15-19-30)37(47-48(8,9)38(2,3)4)39(5,6)36(46-27-31-20-22-32(43-7)23-21-31)33(24-41)44-25-29-16-12-10-13-17-29/h10-24,28,33,35-37H,25-27H2,1-9H3/t28?,33-,35-,36-,37-/m0/s1
• InChIKey: BNAPJBUBOVUMON-KLECGZPISA-N
• XLogP: 8.56
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.39
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal?

The IUPAC name of (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal (CID 10996081) is (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal.

What is the SMILES notation for (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal?

The canonical SMILES for (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal is COc1ccc(CO[C@@H]([C@H](C=O)OCc2ccccc2)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)C(=O)C(C)Cl)cc1.

What is the InChIKey of (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal?

The InChIKey is BNAPJBUBOVUMON-KLECGZPISA-N. The full InChI is InChI=1S/C39H53ClO7Si/c1-28(40)34(42)35(45-26-30-18-14-11-15-19-30)37(47-48(8,9)38(2,3)4)39(5,6)36(46-27-31-20-22-32(43-7)23-21-31)33(24-41)44-25-29-16-12-10-13-17-29/h10-24,28,33,35-37H,25-27H2,1-9H3/t28?,33-,35-,36-,37-/m0/s1.

What are the key properties of (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal?

(2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal has a molecular weight of 697.39 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-8-chloro-3-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-7-oxo-2,6-bis(phenylmethoxy)nonanal is sourced from PubChem (CID 10996081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).