[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

C22H43IO5Si2 — CID 11124647

IUPAC[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESC[C@H](CC=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43IO5Si2/c1-17(13-15-24)26-20(25)16-19(28-30(10,11)22(5,6)7)18(12-14-23)27-29(8,9)21(2,3)4/h12,14-15,17-19H,13,16H2,1-11H3/b14-12+/t17-,18+,19+/m1/s1
InChIKeyAHIPJHBWQJXQJC-JQQKYQAWSA-N
MW570.66 g/mol
LogP6.63
Rot. Bonds11

About [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate

[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (PubChem CID 11124647) has the molecular formula C22H43IO5Si2 and a molecular weight of 570.66 g/mol. Its IUPAC name is [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.

Molecular Properties

Compound Name[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
PubChem CID11124647
Molecular FormulaC22H43IO5Si2
Molecular Weight570.66 g/mol
Exact Mass570.17
IUPAC Name[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
SMILESC[C@H](CC=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H43IO5Si2/c1-17(13-15-24)26-20(25)16-19(28-30(10,11)22(5,6)7)18(12-14-23)27-29(8,9)21(2,3)4/h12,14-15,17-19H,13,16H2,1-11H3/b14-12+/t17-,18+,19+/m1/s1
InChIKeyAHIPJHBWQJXQJC-JQQKYQAWSA-N
XLogP6.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoic acid
CID 10864017
[(2R)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 11966878
[(2R)-4-oxobutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 24766120
[(2R)-5-oxopentan-2-yl] (E,3S)-5-iodo-3-tri(propan-2-yl)silyloxypent-4-enoate
CID 66552944
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166345
3-[tert-butyl(dimethyl)silyl]oxypropyl (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate
CID 101166346

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The IUPAC name of [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate (CID 11124647) is [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate.
What is the SMILES notation for [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The canonical SMILES for [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is C[C@H](CC=O)OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
The InChIKey is AHIPJHBWQJXQJC-JQQKYQAWSA-N. The full InChI is InChI=1S/C22H43IO5Si2/c1-17(13-15-24)26-20(25)16-19(28-30(10,11)22(5,6)7)18(12-14-23)27-29(8,9)21(2,3)4/h12,14-15,17-19H,13,16H2,1-11H3/b14-12+/t17-,18+,19+/m1/s1.
What are the key properties of [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate?
[(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate has a molecular weight of 570.66 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-oxobutan-2-yl] (E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-iodohex-5-enoate is sourced from PubChem (CID 11124647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).