[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

C22H43IO5Si2 — CID 10674584

IUPAC[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESC[C@H](C=O)OC(=O)CC[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(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-19H,12-13H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1
InChIKeyVVFURSCCUXMATF-LYUXXCLZSA-N
MW570.66 g/mol
LogP6.63
Rot. Bonds11

About [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate

[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (PubChem CID 10674584) has the molecular formula C22H43IO5Si2 and a molecular weight of 570.66 g/mol. Its IUPAC name is [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.

Molecular Properties

Compound Name[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
PubChem CID10674584
Molecular FormulaC22H43IO5Si2
Molecular Weight570.66 g/mol
Exact Mass570.17
IUPAC Name[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
SMILESC[C@H](C=O)OC(=O)CC[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(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-19H,12-13H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1
InChIKeyVVFURSCCUXMATF-LYUXXCLZSA-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

(5S,6R,E)-methyl 5,6-bis(tert-butyldimethylsilyloxy)-8-iodooct-7-enoate
CID 86600623
(E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoic acid
CID 10791919
[(2R)-1-hydroxypropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate
CID 11801215
methyl (5S,6R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 90705775
Methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8-iodooct-7-enoate
CID 173013267

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The IUPAC name of [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate (CID 10674584) is [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate.
What is the SMILES notation for [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The canonical SMILES for [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is C[C@H](C=O)OC(=O)CC[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)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
The InChIKey is VVFURSCCUXMATF-LYUXXCLZSA-N. The full InChI is InChI=1S/C22H43IO5Si2/c1-17(16-24)26-20(25)13-12-18(27-29(8,9)21(2,3)4)19(14-15-23)28-30(10,11)22(5,6)7/h14-19H,12-13H2,1-11H3/b15-14+/t17-,18+,19-/m1/s1.
What are the key properties of [(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate?
[(2R)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-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)-1-oxopropan-2-yl] (E,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-iodohept-6-enoate is sourced from PubChem (CID 10674584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).