(4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one

C25H38O7SSi — CID 10896498

About (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one

(4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one (PubChem CID 10896498) has the molecular formula C25H38O7SSi and a molecular weight of 510.73 g/mol. Its IUPAC name is (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one.

Molecular Properties

• Compound Name: (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one
• PubChem CID: 10896498
• Molecular Formula: C25H38O7SSi
• Molecular Weight: 510.73 g/mol
• Exact Mass: 510.21
• IUPAC Name: (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one
• SMILES: COC1(OC)C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H38O7SSi/c1-22(2,3)34(8,9)32-18-15-21-25(24(16-18,29-6)30-7,20(26)17-23(4,5)31-21)33(27,28)19-13-11-10-12-14-19/h10-14,16,21H,15,17H2,1-9H3/t21-,25+/m1/s1
• InChIKey: POTFEWFEARNKGJ-BWKNWUBXSA-N
• XLogP: 4.63
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.73
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one?

The IUPAC name of (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one (CID 10896498) is (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one.

What is the SMILES notation for (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one?

The canonical SMILES for (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one is COC1(OC)C=C(O[Si](C)(C)C(C)(C)C)C[C@H]2OC(C)(C)CC(=O)[C@]21S(=O)(=O)c1ccccc1.

What is the InChIKey of (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one?

The InChIKey is POTFEWFEARNKGJ-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H38O7SSi/c1-22(2,3)34(8,9)32-18-15-21-25(24(16-18,29-6)30-7,20(26)17-23(4,5)31-21)33(27,28)19-13-11-10-12-14-19/h10-14,16,21H,15,17H2,1-9H3/t21-,25+/m1/s1.

What are the key properties of (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one?

(4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one has a molecular weight of 510.73 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,8aR)-4a-(benzenesulfonyl)-7-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethoxy-2,2-dimethyl-8,8a-dihydro-3H-chromen-4-one is sourced from PubChem (CID 10896498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).