methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate

C13H25IO3Si — CID 56964718

IUPACmethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESCOC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/b10-9+/t11-/m0/s1
InChIKeyYINNJCBKAYYQKK-USKTWTLRSA-N
MW384.33 g/mol
LogP4.28
Rot. Bonds6

About methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate

methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (PubChem CID 56964718) has the molecular formula C13H25IO3Si and a molecular weight of 384.33 g/mol. Its IUPAC name is methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
PubChem CID56964718
Molecular FormulaC13H25IO3Si
Molecular Weight384.33 g/mol
Exact Mass384.06
IUPAC Namemethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESCOC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/b10-9+/t11-/m0/s1
InChIKeyYINNJCBKAYYQKK-USKTWTLRSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 72708009
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 56964829
methyl (E,4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 59372907
Methyl 6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 72273544
Methyl 4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 76451001
methyl (E)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 87513690
methyl (E)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 87513962
methyl (E,4R)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 89058032
methyl (4S)-6-bromo-4-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 90776555
methyl (E,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-tributylstannylhex-5-enoate
CID 140552613
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-iodopent-4-enoate
CID 10861578
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoic acid
CID 24766118

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The IUPAC name of methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (CID 56964718) is methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.
What is the SMILES notation for methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The canonical SMILES for methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is COC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The InChIKey is YINNJCBKAYYQKK-USKTWTLRSA-N. The full InChI is InChI=1S/C13H25IO3Si/c1-13(2,3)18(5,6)17-11(9-10-14)7-8-12(15)16-4/h9-11H,7-8H2,1-6H3/b10-9+/t11-/m0/s1.
What are the key properties of methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate has a molecular weight of 384.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is sourced from PubChem (CID 56964718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).