4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol

C35H45NO4Si — CID 16656741

About 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol

4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol (PubChem CID 16656741) has the molecular formula C35H45NO4Si and a molecular weight of 571.83 g/mol. Its IUPAC name is 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol.

Molecular Properties

• Compound Name: 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
• PubChem CID: 16656741
• Molecular Formula: C35H45NO4Si
• Molecular Weight: 571.83 g/mol
• Exact Mass: 571.31
• IUPAC Name: 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
• SMILES: CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O[Si](C)(C)C(C)(C)C)ccc21
• InChI: InChI=1S/C35H45NO4Si/c1-25-31-19-18-30(40-41(5,6)35(2,3)4)24-32(31)39-34(33(25)26-10-14-28(37)15-11-26)27-12-16-29(17-13-27)38-23-22-36-20-8-7-9-21-36/h10-19,24,34,37H,7-9,20-23H2,1-6H3/t34-/m0/s1
• InChIKey: SASJACBVSPDDIR-UMSFTDKQSA-N
• XLogP: 8.71
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.83
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol?

The IUPAC name of 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol (CID 16656741) is 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol.

What is the SMILES notation for 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol?

The canonical SMILES for 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol is CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O[Si](C)(C)C(C)(C)C)ccc21.

What is the InChIKey of 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol?

The InChIKey is SASJACBVSPDDIR-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H45NO4Si/c1-25-31-19-18-30(40-41(5,6)35(2,3)4)24-32(31)39-34(33(25)26-10-14-28(37)15-11-26)27-12-16-29(17-13-27)38-23-22-36-20-8-7-9-21-36/h10-19,24,34,37H,7-9,20-23H2,1-6H3/t34-/m0/s1.

What are the key properties of 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol?

4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol has a molecular weight of 571.83 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol is sourced from PubChem (CID 16656741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).