(E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one

C31H46O6SSi — CID 10650795

About (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one

(E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one (PubChem CID 10650795) has the molecular formula C31H46O6SSi and a molecular weight of 574.86 g/mol. Its IUPAC name is (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one.

Molecular Properties

• Compound Name: (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one
• PubChem CID: 10650795
• Molecular Formula: C31H46O6SSi
• Molecular Weight: 574.86 g/mol
• Exact Mass: 574.28
• IUPAC Name: (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one
• SMILES: CC[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)C([C@H](C)COCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H46O6SSi/c1-10-29(37-39(8,9)31(4,5)6)23(2)20-28(32)30(38(33,34)27-14-12-11-13-15-27)24(3)21-36-22-25-16-18-26(35-7)19-17-25/h11-20,24,29-30H,10,21-22H2,1-9H3/b23-20+/t24-,29-,30?/m1/s1
• InChIKey: ZXFPKSCMPFBHLY-MPDPLNEJSA-N
• XLogP: 7.01
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.86
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one?

The IUPAC name of (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one (CID 10650795) is (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one.

What is the SMILES notation for (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one?

The canonical SMILES for (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/C(=O)C([C@H](C)COCc1ccc(OC)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one?

The InChIKey is ZXFPKSCMPFBHLY-MPDPLNEJSA-N. The full InChI is InChI=1S/C31H46O6SSi/c1-10-29(37-39(8,9)31(4,5)6)23(2)20-28(32)30(38(33,34)27-14-12-11-13-15-27)24(3)21-36-22-25-16-18-26(35-7)19-17-25/h11-20,24,29-30H,10,21-22H2,1-9H3/b23-20+/t24-,29-,30?/m1/s1.

What are the key properties of (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one?

(E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one has a molecular weight of 574.86 g/mol, XLogP of 7.01, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2R,7R)-3-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,6-dimethylnon-5-en-4-one is sourced from PubChem (CID 10650795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).