(E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one

C37H66O3S2Si2 — CID 135013055

About (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one

(E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one (PubChem CID 135013055) has the molecular formula C37H66O3S2Si2 and a molecular weight of 679.24 g/mol. Its IUPAC name is (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one.

Molecular Properties

• Compound Name: (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
• PubChem CID: 135013055
• Molecular Formula: C37H66O3S2Si2
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.40
• IUPAC Name: (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one
• SMILES: CCC[Si](CCC)(CCC)Oc1ccc(CCC2(C[C@@H](C/C=C/C(C)=O)O[Si](CCC)(CCC)CCC)SCCCS2)cc1
• InChI: InChI=1S/C37H66O3S2Si2/c1-8-26-43(27-9-2,28-10-3)39-35-20-18-34(19-21-35)22-23-37(41-24-15-25-42-37)32-36(17-14-16-33(7)38)40-44(29-11-4,30-12-5)31-13-6/h14,16,18-21,36H,8-13,15,17,22-32H2,1-7H3/b16-14+/t36-/m1/s1
• InChIKey: FLXFYGLMLXWWAK-DTOARXMZSA-N
• XLogP: 12.23
• TPSA: 35.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	12.23
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?

The IUPAC name of (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one (CID 135013055) is (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one.

What is the SMILES notation for (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?

The canonical SMILES for (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one is CCC[Si](CCC)(CCC)Oc1ccc(CCC2(C[C@@H](C/C=C/C(C)=O)O[Si](CCC)(CCC)CCC)SCCCS2)cc1.

What is the InChIKey of (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?

The InChIKey is FLXFYGLMLXWWAK-DTOARXMZSA-N. The full InChI is InChI=1S/C37H66O3S2Si2/c1-8-26-43(27-9-2,28-10-3)39-35-20-18-34(19-21-35)22-23-37(41-24-15-25-42-37)32-36(17-14-16-33(7)38)40-44(29-11-4,30-12-5)31-13-6/h14,16,18-21,36H,8-13,15,17,22-32H2,1-7H3/b16-14+/t36-/m1/s1.

What are the key properties of (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one?

(E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one has a molecular weight of 679.24 g/mol, XLogP of 12.23, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6R)-6-tripropylsilyloxy-7-[2-[2-(4-tripropylsilyloxyphenyl)ethyl]-1,3-dithian-2-yl]hept-3-en-2-one is sourced from PubChem (CID 135013055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).