1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one

C42H74O7S2Si2 — CID 73061916

About 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one

1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one (PubChem CID 73061916) has the molecular formula C42H74O7S2Si2 and a molecular weight of 811.35 g/mol. Its IUPAC name is 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one
• PubChem CID: 73061916
• Molecular Formula: C42H74O7S2Si2
• Molecular Weight: 811.35 g/mol
• Exact Mass: 810.44
• IUPAC Name: 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one
• SMILES: C=C(CC(CC1(CC(=O)CC2CC(COCc3ccc(OC)cc3)OC(C)(C)O2)SCCCS1)O[Si](CC)(CC)CC)C(C)CO[Si](CC)(CC)CC
• InChI: InChI=1S/C42H74O7S2Si2/c1-12-52(13-2,14-3)46-30-34(8)33(7)25-39(49-53(15-4,16-5)17-6)29-42(50-23-18-24-51-42)28-36(43)26-38-27-40(48-41(9,10)47-38)32-45-31-35-19-21-37(44-11)22-20-35/h19-22,34,38-40H,7,12-18,23-32H2,1-6,8-11H3
• InChIKey: AUTDWMOUEGXIOP-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 72.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.35
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one?

The IUPAC name of 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one (CID 73061916) is 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one.

What is the SMILES notation for 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one?

The canonical SMILES for 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one is C=C(CC(CC1(CC(=O)CC2CC(COCc3ccc(OC)cc3)OC(C)(C)O2)SCCCS1)O[Si](CC)(CC)CC)C(C)CO[Si](CC)(CC)CC.

What is the InChIKey of 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one?

The InChIKey is AUTDWMOUEGXIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O7S2Si2/c1-12-52(13-2,14-3)46-30-34(8)33(7)25-39(49-53(15-4,16-5)17-6)29-42(50-23-18-24-51-42)28-36(43)26-38-27-40(48-41(9,10)47-38)32-45-31-35-19-21-37(44-11)22-20-35/h19-22,34,38-40H,7,12-18,23-32H2,1-6,8-11H3.

What are the key properties of 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one?

1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one has a molecular weight of 811.35 g/mol, XLogP of 11.42, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[2-[5-methyl-4-methylidene-2,6-bis(triethylsilyloxy)hexyl]-1,3-dithian-2-yl]propan-2-one is sourced from PubChem (CID 73061916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).