(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol

C14H23IO3Si — CID 11153610

IUPAC(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol
SMILESC#C[C@@H](O)[C@@]1(O)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1I
InChIInChI=1S/C14H23IO3Si/c1-7-12(16)14(17)9-10(8-11(14)15)18-19(5,6)13(2,3)4/h1,8,10,12,16-17H,9H2,2-6H3/t10-,12-,14-/m1/s1
InChIKeyMWHYZLPATQPCKQ-MPKXVKKWSA-N
MW394.33 g/mol
LogP2.82
Rot. Bonds3

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

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol (PubChem CID 11153610) has the molecular formula C14H23IO3Si and a molecular weight of 394.33 g/mol. Its IUPAC name is (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol
PubChem CID11153610
Molecular FormulaC14H23IO3Si
Molecular Weight394.33 g/mol
Exact Mass394.05
IUPAC Name(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol
SMILESC#C[C@@H](O)[C@@]1(O)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1I
InChIInChI=1S/C14H23IO3Si/c1-7-12(16)14(17)9-10(8-11(14)15)18-19(5,6)13(2,3)4/h1,8,10,12,16-17H,9H2,2-6H3/t10-,12-,14-/m1/s1
InChIKeyMWHYZLPATQPCKQ-MPKXVKKWSA-N
XLogP2.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(1R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2-methylcyclopent-2-en-1-ol
CID 135017264
(1S,4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-prop-2-ynyl-2-(2-trimethylsilylethynyl)cyclopent-2-en-1-ol
CID 11016297
(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
(2S,3R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-iodo-1-oxaspiro[2.4]hept-4-en-6-ol
CID 25222925
(1R,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-iodocyclopent-4-ene-1,3-diol
CID 101113903
(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-ol
CID 102274260

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol (CID 11153610) is (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol is C#C[C@@H](O)[C@@]1(O)C[C@H](O[Si](C)(C)C(C)(C)C)C=C1I.
What is the InChIKey of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol?
The InChIKey is MWHYZLPATQPCKQ-MPKXVKKWSA-N. The full InChI is InChI=1S/C14H23IO3Si/c1-7-12(16)14(17)9-10(8-11(14)15)18-19(5,6)13(2,3)4/h1,8,10,12,16-17H,9H2,2-6H3/t10-,12-,14-/m1/s1.
What are the key properties of (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol?
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol has a molecular weight of 394.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1R)-1-hydroxyprop-2-ynyl]-2-iodocyclopent-2-en-1-ol is sourced from PubChem (CID 11153610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).