(4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one

C30H54O6SSi3 — CID 10675445

About (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one

(4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (PubChem CID 10675445) has the molecular formula C30H54O6SSi3 and a molecular weight of 627.08 g/mol. Its IUPAC name is (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
• PubChem CID: 10675445
• Molecular Formula: C30H54O6SSi3
• Molecular Weight: 627.08 g/mol
• Exact Mass: 626.29
• IUPAC Name: (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C30H54O6SSi3/c1-28(2,3)38(10,11)34-23-21-24(37(32,33)22-19-17-16-18-20-22)25(31)27(36-40(14,15)30(7,8)9)26(23)35-39(12,13)29(4,5)6/h16-21,23,26-27H,1-15H3/t23-,26-,27-/m0/s1
• InChIKey: YJPMVUPYZWVCCG-YGPDHOBYSA-N
• XLogP: 8.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.08
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?

The IUPAC name of (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (CID 10675445) is (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.

What is the SMILES notation for (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?

The canonical SMILES for (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(S(=O)(=O)c2ccccc2)C(=O)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?

The InChIKey is YJPMVUPYZWVCCG-YGPDHOBYSA-N. The full InChI is InChI=1S/C30H54O6SSi3/c1-28(2,3)38(10,11)34-23-21-24(37(32,33)22-19-17-16-18-20-22)25(31)27(36-40(14,15)30(7,8)9)26(23)35-39(12,13)29(4,5)6/h16-21,23,26-27H,1-15H3/t23-,26-,27-/m0/s1.

What are the key properties of (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?

(4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one has a molecular weight of 627.08 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-2-(benzenesulfonyl)-4,5,6-tris[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is sourced from PubChem (CID 10675445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).