(3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione

C32H42O6Si — CID 23630731

About (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione

(3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione (PubChem CID 23630731) has the molecular formula C32H42O6Si and a molecular weight of 550.77 g/mol. Its IUPAC name is (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione.

Molecular Properties

• Compound Name: (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
• PubChem CID: 23630731
• Molecular Formula: C32H42O6Si
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.28
• IUPAC Name: (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
• SMILES: CO[C@@]12OO[C@@](C)(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C
• InChI: InChI=1S/C32H42O6Si/c1-28(2,3)39(23-16-12-10-13-17-23,24-18-14-11-15-19-24)36-21-20-31(8)22-25-26(33)29(4,5)27(34)30(6,7)32(25,35-9)38-37-31/h10-19,22H,20-21H2,1-9H3/t31-,32+/m0/s1
• InChIKey: QWRITLMKSVKCRI-AJQTZOPKSA-N
• XLogP: 5.15
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?

The IUPAC name of (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione (CID 23630731) is (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione.

What is the SMILES notation for (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?

The canonical SMILES for (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione is CO[C@@]12OO[C@@](C)(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C.

What is the InChIKey of (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?

The InChIKey is QWRITLMKSVKCRI-AJQTZOPKSA-N. The full InChI is InChI=1S/C32H42O6Si/c1-28(2,3)39(23-16-12-10-13-17-23,24-18-14-11-15-19-24)36-21-20-31(8)22-25-26(33)29(4,5)27(34)30(6,7)32(25,35-9)38-37-31/h10-19,22H,20-21H2,1-9H3/t31-,32+/m0/s1.

What are the key properties of (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?

(3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione has a molecular weight of 550.77 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aS)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione is sourced from PubChem (CID 23630731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).