5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C24H40O5Si — CID 140798047

About 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 140798047) has the molecular formula C24H40O5Si and a molecular weight of 436.67 g/mol. Its IUPAC name is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

• Compound Name: 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
• PubChem CID: 140798047
• Molecular Formula: C24H40O5Si
• Molecular Weight: 436.67 g/mol
• Exact Mass: 436.26
• IUPAC Name: 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one
• SMILES: CC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C2)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C24H40O5Si/c1-14(2)17-12-18(15(3)19(13-17)29-30(10,11)23(5,6)7)21(25)20-16(4)27-24(8,9)28-22(20)26/h14,17,19H,12-13H2,1-11H3/t17-,19-/m0/s1
• InChIKey: VQJBNSXFCHCCFO-HKUYNNGSSA-N
• XLogP: 5.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The IUPAC name of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 140798047) is 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

What is the SMILES notation for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The canonical SMILES for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(C(=O)C2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(C)C)C2)C(=O)OC(C)(C)O1.

What is the InChIKey of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

The InChIKey is VQJBNSXFCHCCFO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H40O5Si/c1-14(2)17-12-18(15(3)19(13-17)29-30(10,11)23(5,6)7)21(25)20-16(4)27-24(8,9)28-22(20)26/h14,17,19H,12-13H2,1-11H3/t17-,19-/m0/s1.

What are the key properties of 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one?

5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 436.67 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexene-1-carbonyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 140798047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).