methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate

C15H29IO4Si — CID 155934416

IUPACmethyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
SMILESCOC(=O)[C@H](C)[C@H](O)C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO4Si/c1-11(14(18)19-5)13(17)10-12(8-9-16)20-21(6,7)15(2,3)4/h8-9,11-13,17H,10H2,1-7H3/b9-8+/t11-,12-,13-/m1/s1
InChIKeyGNPXTDPUUFSFPI-UVPOXWBHSA-N
MW428.38 g/mol
LogP3.89
Rot. Bonds7

About methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate

methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate (PubChem CID 155934416) has the molecular formula C15H29IO4Si and a molecular weight of 428.38 g/mol. Its IUPAC name is methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
PubChem CID155934416
Molecular FormulaC15H29IO4Si
Molecular Weight428.38 g/mol
Exact Mass428.09
IUPAC Namemethyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate
SMILESCOC(=O)[C@H](C)[C@H](O)C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO4Si/c1-11(14(18)19-5)13(17)10-12(8-9-16)20-21(6,7)15(2,3)4/h8-9,11-13,17H,10H2,1-7H3/b9-8+/t11-,12-,13-/m1/s1
InChIKeyGNPXTDPUUFSFPI-UVPOXWBHSA-N
XLogP3.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 53.89
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

(2S,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 11682821
(2R,3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylhept-6-enoic acid
CID 25146383
methyl (E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoate
CID 53235811
methyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 139257724
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
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypent-4-enyl]propanedioate
CID 10758840
ethyl (3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 11162462
(2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid
CID 50915519
methyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhept-6-enoate
CID 56965043
(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-5-methoxyhept-6-enoic acid
CID 60149998
methyl (E,3S,5R)-3-hydroxy-7-iodo-5-triethylsilyloxyhept-6-enoate
CID 71746314

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate?
The IUPAC name of methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate (CID 155934416) is methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate.
What is the SMILES notation for methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate?
The canonical SMILES for methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate is COC(=O)[C@H](C)[C@H](O)C[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate?
The InChIKey is GNPXTDPUUFSFPI-UVPOXWBHSA-N. The full InChI is InChI=1S/C15H29IO4Si/c1-11(14(18)19-5)13(17)10-12(8-9-16)20-21(6,7)15(2,3)4/h8-9,11-13,17H,10H2,1-7H3/b9-8+/t11-,12-,13-/m1/s1.
What are the key properties of methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate?
methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate has a molecular weight of 428.38 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7-iodo-2-methylhept-6-enoate is sourced from PubChem (CID 155934416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).