methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate

C25H43IO5Si — CID 57177002

IUPACmethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate
SMILESCCCC(=O)OC1=C(CCCCC(C)C(=O)OC)[C@H](C=CI)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO5Si/c1-9-12-23(27)30-21-17-22(31-32(7,8)25(3,4)5)20(15-16-26)19(21)14-11-10-13-18(2)24(28)29-6/h15-16,18,20,22H,9-14,17H2,1-8H3/t18?,20-,22+/m0/s1
InChIKeyCUTVIIHFVWJNHW-DMYVWATESA-N
MW578.60 g/mol
LogP7.31
Rot. Bonds12

About methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate

methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate (PubChem CID 57177002) has the molecular formula C25H43IO5Si and a molecular weight of 578.60 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate
PubChem CID57177002
Molecular FormulaC25H43IO5Si
Molecular Weight578.60 g/mol
Exact Mass578.19
IUPAC Namemethyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate
SMILESCCCC(=O)OC1=C(CCCCC(C)C(=O)OC)[C@H](C=CI)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO5Si/c1-9-12-23(27)30-21-17-22(31-32(7,8)25(3,4)5)20(15-16-26)19(21)14-11-10-13-18(2)24(28)29-6/h15-16,18,20,22H,9-14,17H2,1-8H3/t18?,20-,22+/m0/s1
InChIKeyCUTVIIHFVWJNHW-DMYVWATESA-N
XLogP7.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate 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 methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate (CID 57177002) is methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate is CCCC(=O)OC1=C(CCCCC(C)C(=O)OC)[C@H](C=CI)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate?
The InChIKey is CUTVIIHFVWJNHW-DMYVWATESA-N. The full InChI is InChI=1S/C25H43IO5Si/c1-9-12-23(27)30-21-17-22(31-32(7,8)25(3,4)5)20(15-16-26)19(21)14-11-10-13-18(2)24(28)29-6/h15-16,18,20,22H,9-14,17H2,1-8H3/t18?,20-,22+/m0/s1.
What are the key properties of methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate?
methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate has a molecular weight of 578.60 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-2-butanoyloxy-4-[tert-butyl(dimethyl)silyl]oxy-5-(2-iodoethenyl)cyclopenten-1-yl]-2-methylhexanoate is sourced from PubChem (CID 57177002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).