(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal

C31H48O6Si — CID 139249779

About (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal

(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal (PubChem CID 139249779) has the molecular formula C31H48O6Si and a molecular weight of 544.81 g/mol. Its IUPAC name is (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal.

Molecular Properties

• Compound Name: (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
• PubChem CID: 139249779
• Molecular Formula: C31H48O6Si
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.32
• IUPAC Name: (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal
• SMILES: COc1ccc(CO[C@H](C[C@H](CC(C)C=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)cc1
• InChI: InChI=1S/C31H48O6Si/c1-24(20-32)18-29(37-38(7,8)31(3,4)5)19-30(35-22-27-14-16-28(33-6)17-15-27)25(2)36-23-34-21-26-12-10-9-11-13-26/h9-17,20,24-25,29-30H,18-19,21-23H2,1-8H3/t24?,25-,29+,30-/m1/s1
• InChIKey: RPZNTSLLUROXRH-DHDWOPIUSA-N
• XLogP: 7.17
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal?

The IUPAC name of (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal (CID 139249779) is (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal.

What is the SMILES notation for (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal?

The canonical SMILES for (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal is COc1ccc(CO[C@H](C[C@H](CC(C)C=O)O[Si](C)(C)C(C)(C)C)[C@@H](C)OCOCc2ccccc2)cc1.

What is the InChIKey of (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal?

The InChIKey is RPZNTSLLUROXRH-DHDWOPIUSA-N. The full InChI is InChI=1S/C31H48O6Si/c1-24(20-32)18-29(37-38(7,8)31(3,4)5)19-30(35-22-27-14-16-28(33-6)17-15-27)25(2)36-23-34-21-26-12-10-9-11-13-26/h9-17,20,24-25,29-30H,18-19,21-23H2,1-8H3/t24?,25-,29+,30-/m1/s1.

What are the key properties of (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal?

(4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal has a molecular weight of 544.81 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-methyl-7-(phenylmethoxymethoxy)octanal is sourced from PubChem (CID 139249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).