[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate

C30H46O5Si — CID 132553674

About [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate

[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate (PubChem CID 132553674) has the molecular formula C30H46O5Si and a molecular weight of 514.78 g/mol. Its IUPAC name is [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate.

Molecular Properties

• Compound Name: [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate
• PubChem CID: 132553674
• Molecular Formula: C30H46O5Si
• Molecular Weight: 514.78 g/mol
• Exact Mass: 514.31
• IUPAC Name: [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate
• SMILES: C=CC[C@H](C[C@@H](C[C@@H]1C[C@H](/C=C/c2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)OC(=O)C=C
• InChI: InChI=1S/C30H46O5Si/c1-10-15-24(32-28(31)11-2)20-27(35-36(8,9)29(3,4)5)22-26-21-25(33-30(6,7)34-26)19-18-23-16-13-12-14-17-23/h10-14,16-19,24-27H,1-2,15,20-22H2,3-9H3/b19-18+/t24-,25+,26+,27+/m1/s1
• InChIKey: FCTHXZBNNRAFBG-NIGOOMSGSA-N
• XLogP: 7.45
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.78
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate?

The IUPAC name of [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate (CID 132553674) is [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate.

What is the SMILES notation for [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate?

The canonical SMILES for [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate is C=CC[C@H](C[C@@H](C[C@@H]1C[C@H](/C=C/c2ccccc2)OC(C)(C)O1)O[Si](C)(C)C(C)(C)C)OC(=O)C=C.

What is the InChIKey of [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate?

The InChIKey is FCTHXZBNNRAFBG-NIGOOMSGSA-N. The full InChI is InChI=1S/C30H46O5Si/c1-10-15-24(32-28(31)11-2)20-27(35-36(8,9)29(3,4)5)22-26-21-25(33-30(6,7)34-26)19-18-23-16-13-12-14-17-23/h10-14,16-19,24-27H,1-2,15,20-22H2,3-9H3/b19-18+/t24-,25+,26+,27+/m1/s1.

What are the key properties of [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate?

[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate has a molecular weight of 514.78 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate is sourced from PubChem (CID 132553674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).