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

C18H35IO5Si — CID 24766119

IUPAC[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESCOC(C[C@@H](C)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C18H35IO5Si/c1-14(13-17(21-5)22-6)23-16(20)10-9-15(11-12-19)24-25(7,8)18(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/b12-11+/t14-,15+/m1/s1
InChIKeyDSWGPXGWXZFONO-BOXZDTQESA-N
MW486.46 g/mol
LogP5.05
Rot. Bonds11

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

[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (PubChem CID 24766119) has the molecular formula C18H35IO5Si and a molecular weight of 486.46 g/mol. Its IUPAC name is [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.

Molecular Properties

Compound Name[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
PubChem CID24766119
Molecular FormulaC18H35IO5Si
Molecular Weight486.46 g/mol
Exact Mass486.13
IUPAC Name[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
SMILESCOC(C[C@@H](C)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C18H35IO5Si/c1-14(13-17(21-5)22-6)23-16(20)10-9-15(11-12-19)24-25(7,8)18(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/b12-11+/t14-,15+/m1/s1
InChIKeyDSWGPXGWXZFONO-BOXZDTQESA-N
XLogP5.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(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
3-[tert-butyl(dimethyl)silyl]oxypentyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 174052591
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate
CID 56964718
[(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)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The IUPAC name of [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate (CID 24766119) is [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate.
What is the SMILES notation for [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The canonical SMILES for [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is COC(C[C@@H](C)OC(=O)CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
The InChIKey is DSWGPXGWXZFONO-BOXZDTQESA-N. The full InChI is InChI=1S/C18H35IO5Si/c1-14(13-17(21-5)22-6)23-16(20)10-9-15(11-12-19)24-25(7,8)18(2,3)4/h11-12,14-15,17H,9-10,13H2,1-8H3/b12-11+/t14-,15+/m1/s1.
What are the key properties of [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate?
[(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate has a molecular weight of 486.46 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4-dimethoxybutan-2-yl] (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-iodohex-5-enoate is sourced from PubChem (CID 24766119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).