methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate

C25H44O5Si — CID 10874099

About methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate

methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate (PubChem CID 10874099) has the molecular formula C25H44O5Si and a molecular weight of 452.71 g/mol. Its IUPAC name is methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate
• PubChem CID: 10874099
• Molecular Formula: C25H44O5Si
• Molecular Weight: 452.71 g/mol
• Exact Mass: 452.30
• IUPAC Name: methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate
• SMILES: COC(=O)C[C@]1(C)C=C[C@H](C2(C)OCCO2)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H44O5Si/c1-19(13-15-30-31(8,9)23(2,3)4)10-11-20-21(25(6)28-16-17-29-25)12-14-24(20,5)18-22(26)27-7/h12-14,20-21H,10-11,15-18H2,1-9H3/b19-13+/t20-,21+,24+/m1/s1
• InChIKey: TZSFNKYPDFTNHM-VEOJJLNRSA-N
• XLogP: 5.87
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.71
LogP ≤ 5	5.87
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'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate?

The IUPAC name of methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate (CID 10874099) is methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate is COC(=O)C[C@]1(C)C=C[C@H](C2(C)OCCO2)[C@H]1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate?

The InChIKey is TZSFNKYPDFTNHM-VEOJJLNRSA-N. The full InChI is InChI=1S/C25H44O5Si/c1-19(13-15-30-31(8,9)23(2,3)4)10-11-20-21(25(6)28-16-17-29-25)12-14-24(20,5)18-22(26)27-7/h12-14,20-21H,10-11,15-18H2,1-9H3/b19-13+/t20-,21+,24+/m1/s1.

What are the key properties of methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate?

methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate has a molecular weight of 452.71 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 10874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).