(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile

C18H34INO3Si2 — CID 101113902

IUPAC(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C=C(I)[C@]1(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34INO3Si2/c1-16(2,3)24(7,8)22-15-13(21)11-14(19)18(15,12-20)23-25(9,10)17(4,5)6/h11,13,15,21H,1-10H3/t13-,15+,18+/m1/s1
InChIKeyYIKJHJRSORIKBD-XUWXXGDYSA-N
MW495.55 g/mol
LogP5.35
Rot. Bonds4

About (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile

(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile (PubChem CID 101113902) has the molecular formula C18H34INO3Si2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile
PubChem CID101113902
Molecular FormulaC18H34INO3Si2
Molecular Weight495.55 g/mol
Exact Mass495.11
IUPAC Name(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C=C(I)[C@]1(C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34INO3Si2/c1-16(2,3)24(7,8)22-15-13(21)11-14(19)18(15,12-20)23-25(9,10)17(4,5)6/h11,13,15,21H,1-10H3/t13-,15+,18+/m1/s1
InChIKeyYIKJHJRSORIKBD-XUWXXGDYSA-N
XLogP5.35
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol
CID 134972897
(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-ene-1-carbonitrile
CID 10961835
(1R,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodocyclopent-4-ene-1,3-diol
CID 101113903

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile?
The IUPAC name of (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile (CID 101113902) is (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile.
What is the SMILES notation for (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile?
The canonical SMILES for (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C=C(I)[C@]1(C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile?
The InChIKey is YIKJHJRSORIKBD-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H34INO3Si2/c1-16(2,3)24(7,8)22-15-13(21)11-14(19)18(15,12-20)23-25(9,10)17(4,5)6/h11,13,15,21H,1-10H3/t13-,15+,18+/m1/s1.
What are the key properties of (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile?
(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile has a molecular weight of 495.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile is sourced from PubChem (CID 101113902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).