2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

C29H46O5Si — CID 58305110

About 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 58305110) has the molecular formula C29H46O5Si and a molecular weight of 502.77 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
• PubChem CID: 58305110
• Molecular Formula: C29H46O5Si
• Molecular Weight: 502.77 g/mol
• Exact Mass: 502.31
• IUPAC Name: 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
• SMILES: Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/CC2OC(C)(C)OC2C(C)/C=C\C[C@@H](C)O)c1
• InChI: InChI=1S/C29H46O5Si/c1-20-18-22(3)26(28(31)32-16-17-35(7,8)9)24(19-20)14-11-15-25-27(34-29(5,6)33-25)21(2)12-10-13-23(4)30/h10-12,14,18-19,21,23,25,27,30H,13,15-17H2,1-9H3/b12-10-,14-11+/t21?,23-,25?,27?/m1/s1
• InChIKey: AXYYPICFRLTZPF-JKTTVFSCSA-N
• XLogP: 6.69
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.77
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?

The IUPAC name of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (CID 58305110) is 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

What is the SMILES notation for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?

The canonical SMILES for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/CC2OC(C)(C)OC2C(C)/C=C\C[C@@H](C)O)c1.

What is the InChIKey of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?

The InChIKey is AXYYPICFRLTZPF-JKTTVFSCSA-N. The full InChI is InChI=1S/C29H46O5Si/c1-20-18-22(3)26(28(31)32-16-17-35(7,8)9)24(19-20)14-11-15-25-27(34-29(5,6)33-25)21(2)12-10-13-23(4)30/h10-12,14,18-19,21,23,25,27,30H,13,15-17H2,1-9H3/b12-10-,14-11+/t21?,23-,25?,27?/m1/s1.

What are the key properties of 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 502.77 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 58305110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).