(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol

C18H37IO4Si2 — CID 134972897

IUPAC(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@](O)(CO)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37IO4Si2/c1-16(2,3)24(7,8)22-13-11-14(19)18(21,12-20)15(13)23-25(9,10)17(4,5)6/h11,13,15,20-21H,12H2,1-10H3/t13-,15+,18-/m0/s1
InChIKeyKSSSJBOURUMURX-JOQOYGCGSA-N
MW500.57 g/mol
LogP4.82
Rot. Bonds5

About (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol

(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol (PubChem CID 134972897) has the molecular formula C18H37IO4Si2 and a molecular weight of 500.57 g/mol. Its IUPAC name is (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol
PubChem CID134972897
Molecular FormulaC18H37IO4Si2
Molecular Weight500.57 g/mol
Exact Mass500.13
IUPAC Name(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@](O)(CO)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H37IO4Si2/c1-16(2,3)24(7,8)22-13-11-14(19)18(21,12-20)15(13)23-25(9,10)17(4,5)6/h11,13,15,20-21H,12H2,1-10H3/t13-,15+,18-/m0/s1
InChIKeyKSSSJBOURUMURX-JOQOYGCGSA-N
XLogP4.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
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,4R,6R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclohex-2-en-1-ol
CID 53474127
(+)-(6aR,9S,9aR)-2,2,4,4-Tetraisopropyl-6,6a,9,9a-tetrahydrocyclopenta[f][1,3,5,2,4]trioxad-isilocin-9-ol
CID 131735542
(6aR,9R)-2,2,4,4-tetra(propan-2-yl)-6,6a,9,9a-tetrahydrocyclopenta[f][1,3,5,2,4]trioxadisilocin-9-ol
CID 140714180
(E,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyldec-5-ene-1,2,4-triol
CID 10043267
(1S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-en-1-ol
CID 10885183
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol
CID 11153610
(1S)-1-[(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-en-1-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 15406299
(1R)-1-[(1S,4S)-1,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-iodocyclopent-2-en-1-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 15406300
(1R,4R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-iodocyclopent-2-ene-1-carbonitrile
CID 101113902
(1R,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodocyclopent-4-ene-1,3-diol
CID 101113903
(2R,3R,4R,5E,7R,8S)-1,3,8-tris[[tert-butyl(dimethyl)silyl]oxy]-2,7-dimethyldeca-5,9-dien-4-ol
CID 122219893

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol?
The IUPAC name of (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol (CID 134972897) is (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol is CC(C)(C)[Si](C)(C)O[C@H]1C=C(I)[C@@](O)(CO)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol?
The InChIKey is KSSSJBOURUMURX-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H37IO4Si2/c1-16(2,3)24(7,8)22-13-11-14(19)18(21,12-20)15(13)23-25(9,10)17(4,5)6/h11,13,15,20-21H,12H2,1-10H3/t13-,15+,18-/m0/s1.
What are the key properties of (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol?
(1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol has a molecular weight of 500.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-(hydroxymethyl)-2-iodocyclopent-2-en-1-ol is sourced from PubChem (CID 134972897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).