trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

C32H48O9Si — CID 155932394

IUPACtrimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCC[Si](CC)(CC)OC1(C(=O)OC)CCC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)OC(C(=O)OC)C1(C(=O)OC)O2
InChIInChI=1S/C32H48O9Si/c1-9-42(10-2,11-3)41-31(28(34)37-7)20-19-30(39-26(27(33)36-6)32(31,40-30)29(35)38-8)18-17-23(4)21-24(5)22-25-15-13-12-14-16-25/h12-16,21,24,26H,9-11,17-20,22H2,1-8H3/b23-21+/t24-,26?,30?,31?,32?/m0/s1
InChIKeyCJGFFJMABSABAP-UVZQLMEUSA-N
MW604.81 g/mol
LogP5.52
Rot. Bonds14

About trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate

trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (PubChem CID 155932394) has the molecular formula C32H48O9Si and a molecular weight of 604.81 g/mol. Its IUPAC name is trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
PubChem CID155932394
Molecular FormulaC32H48O9Si
Molecular Weight604.81 g/mol
Exact Mass604.31
IUPAC Nametrimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate
SMILESCC[Si](CC)(CC)OC1(C(=O)OC)CCC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)OC(C(=O)OC)C1(C(=O)OC)O2
InChIInChI=1S/C32H48O9Si/c1-9-42(10-2,11-3)41-31(28(34)37-7)20-19-30(39-26(27(33)36-6)32(31,40-30)29(35)38-8)18-17-23(4)21-24(5)22-25-15-13-12-14-16-25/h12-16,21,24,26H,9-11,17-20,22H2,1-8H3/b23-21+/t24-,26?,30?,31?,32?/m0/s1
InChIKeyCJGFFJMABSABAP-UVZQLMEUSA-N
XLogP5.52
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The IUPAC name of trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate (CID 155932394) is trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate.
What is the SMILES notation for trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The canonical SMILES for trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is CC[Si](CC)(CC)OC1(C(=O)OC)CCC2(CC/C(C)=C/[C@H](C)Cc3ccccc3)OC(C(=O)OC)C1(C(=O)OC)O2.
What is the InChIKey of trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
The InChIKey is CJGFFJMABSABAP-UVZQLMEUSA-N. The full InChI is InChI=1S/C32H48O9Si/c1-9-42(10-2,11-3)41-31(28(34)37-7)20-19-30(39-26(27(33)36-6)32(31,40-30)29(35)38-8)18-17-23(4)21-24(5)22-25-15-13-12-14-16-25/h12-16,21,24,26H,9-11,17-20,22H2,1-8H3/b23-21+/t24-,26?,30?,31?,32?/m0/s1.
What are the key properties of trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate?
trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate has a molecular weight of 604.81 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 5-[(E,5R)-3,5-dimethyl-6-phenylhex-3-enyl]-2-triethylsilyloxy-6,8-dioxabicyclo[3.2.1]octane-1,2,7-tricarboxylate is sourced from PubChem (CID 155932394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).