(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid

C13H25IO3Si — CID 11188272

IUPAC(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
SMILESC[C@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO3Si/c1-10(7-8-14)11(9-12(15)16)17-18(5,6)13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16)/b8-7+/t10-,11+/m1/s1
InChIKeyMKENLGATCOUQSX-SFEFJYQLSA-N
MW384.33 g/mol
LogP4.44
Rot. Bonds6

About (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid

(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid (PubChem CID 11188272) has the molecular formula C13H25IO3Si and a molecular weight of 384.33 g/mol. Its IUPAC name is (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid.

Molecular Properties

Compound Name(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
PubChem CID11188272
Molecular FormulaC13H25IO3Si
Molecular Weight384.33 g/mol
Exact Mass384.06
IUPAC Name(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
SMILESC[C@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IO3Si/c1-10(7-8-14)11(9-12(15)16)17-18(5,6)13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16)/b8-7+/t10-,11+/m1/s1
InChIKeyMKENLGATCOUQSX-SFEFJYQLSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
CID 173125300
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
CID 101339445
3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
CID 90700845
ethyl (Z,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,6-dimethylhept-5-enoate
CID 134952080
1-[tert-butyl(dimethyl)silyl]oxyethylcarbamic acid
CID 175475346
(E,2S,4R,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-2,4,8-trimethylundec-6-en-5-one
CID 11494160
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
[(3S,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-1-en-3-yl]carbamic acid
CID 87421525
(3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 101484701

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid?
The IUPAC name of (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid (CID 11188272) is (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid.
What is the SMILES notation for (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid?
The canonical SMILES for (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid is C[C@H](/C=C/I)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid?
The InChIKey is MKENLGATCOUQSX-SFEFJYQLSA-N. The full InChI is InChI=1S/C13H25IO3Si/c1-10(7-8-14)11(9-12(15)16)17-18(5,6)13(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,15,16)/b8-7+/t10-,11+/m1/s1.
What are the key properties of (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid?
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid has a molecular weight of 384.33 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid is sourced from PubChem (CID 11188272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).