methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate

C14H27IO4Si — CID 71746314

IUPACmethyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/I)C[C@H](O)CC(=O)OC
InChIInChI=1S/C14H27IO4Si/c1-5-20(6-2,7-3)19-13(8-9-15)10-12(16)11-14(17)18-4/h8-9,12-13,16H,5-7,10-11H2,1-4H3/b9-8+/t12-,13-/m0/s1
InChIKeyVJWLRDCEKZJNAQ-TYDXBBDOSA-N
MW414.36 g/mol
LogP3.64
Rot. Bonds10

About methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate

methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate (PubChem CID 71746314) has the molecular formula C14H27IO4Si and a molecular weight of 414.36 g/mol. Its IUPAC name is methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate
PubChem CID71746314
Molecular FormulaC14H27IO4Si
Molecular Weight414.36 g/mol
Exact Mass414.07
IUPAC Namemethyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate
SMILESCC[Si](CC)(CC)O[C@@H](/C=C/I)C[C@H](O)CC(=O)OC
InChIInChI=1S/C14H27IO4Si/c1-5-20(6-2,7-3)19-13(8-9-15)10-12(16)11-14(17)18-4/h8-9,12-13,16H,5-7,10-11H2,1-4H3/b9-8+/t12-,13-/m0/s1
InChIKeyVJWLRDCEKZJNAQ-TYDXBBDOSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (E,5R)-5-hydroxy-7-trimethylsilylhept-6-enoate
CID 134904305
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
CID 155934416
3,5-Bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 11058201
3-Oxo-5-trimethylsilyloxyhept-6-enoic acid
CID 20324147
(3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoic acid
CID 101109246
methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate
CID 169258103
(E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 174144540
(E)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoic acid
CID 174144541
methyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-6-enoate
CID 9994309
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-6-enoate
CID 10449334

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate?
The IUPAC name of methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate (CID 71746314) is methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate.
What is the SMILES notation for methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate?
The canonical SMILES for methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate is CC[Si](CC)(CC)O[C@@H](/C=C/I)C[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate?
The InChIKey is VJWLRDCEKZJNAQ-TYDXBBDOSA-N. The full InChI is InChI=1S/C14H27IO4Si/c1-5-20(6-2,7-3)19-13(8-9-15)10-12(16)11-14(17)18-4/h8-9,12-13,16H,5-7,10-11H2,1-4H3/b9-8+/t12-,13-/m0/s1.
What are the key properties of methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate?
methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate has a molecular weight of 414.36 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate is sourced from PubChem (CID 71746314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).