methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate

C15H29IO4Si — CID 53235811

IUPACmethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
SMILESCOC(=O)C[C@H](C[C@H](/C=C/I)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO4Si/c1-15(2,3)21(6,7)20-13(11-14(17)19-5)10-12(18-4)8-9-16/h8-9,12-13H,10-11H2,1-7H3/b9-8+/t12-,13-/m0/s1
InChIKeyYSWKAQIIMXJPCO-TYDXBBDOSA-N
MW428.38 g/mol
LogP4.29
Rot. Bonds8

About methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate

methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate (PubChem CID 53235811) has the molecular formula C15H29IO4Si and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
PubChem CID53235811
Molecular FormulaC15H29IO4Si
Molecular Weight428.38 g/mol
Exact Mass428.09
IUPAC Namemethyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
SMILESCOC(=O)C[C@H](C[C@H](/C=C/I)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO4Si/c1-15(2,3)21(6,7)20-13(11-14(17)19-5)10-12(18-4)8-9-16/h8-9,12-13H,10-11H2,1-7H3/b9-8+/t12-,13-/m0/s1
InChIKeyYSWKAQIIMXJPCO-TYDXBBDOSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate with MolForge

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Related Compounds

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-Oxo-5-trimethylsilyloxy-6-heptenoic acid methyl ester
CID 53718342
Ethyl 3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 85350934
methyl (E,5S)-7-iodo-5-tri(propan-2-yl)silyloxyhept-6-enoate
CID 169258103
methyl (3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxyhept-6-enoate
CID 9994309
4-[Tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-one
CID 10015296
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]propanedioate
CID 10758840
ethyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 10971777
methyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-tri(propan-2-yl)silyloxyhept-6-enoate
CID 11113064
ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 11162462
methyl (E,3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 11191980

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate?
The IUPAC name of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate (CID 53235811) is methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate.
What is the SMILES notation for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate?
The canonical SMILES for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate is COC(=O)C[C@H](C[C@H](/C=C/I)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate?
The InChIKey is YSWKAQIIMXJPCO-TYDXBBDOSA-N. The full InChI is InChI=1S/C15H29IO4Si/c1-15(2,3)21(6,7)20-13(11-14(17)19-5)10-12(18-4)8-9-16/h8-9,12-13H,10-11H2,1-7H3/b9-8+/t12-,13-/m0/s1.
What are the key properties of methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate?
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate has a molecular weight of 428.38 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate is sourced from PubChem (CID 53235811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).