[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate

C9H9IO7 — CID 91078937

IUPAC[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate
SMILESO=C(C=CI)OCC(O)C1OC(=O)C(O)C1=O
InChIInChI=1S/C9H9IO7/c10-2-1-5(12)16-3-4(11)8-6(13)7(14)9(15)17-8/h1-2,4,7-8,11,14H,3H2
InChIKeyOPCACFCIROALHC-UHFFFAOYSA-N
MW356.07 g/mol
LogP-1.31
Rot. Bonds4

About [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate (PubChem CID 91078937) has the molecular formula C9H9IO7 and a molecular weight of 356.07 g/mol. Its IUPAC name is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate
PubChem CID91078937
Molecular FormulaC9H9IO7
Molecular Weight356.07 g/mol
Exact Mass355.94
IUPAC Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate
SMILESO=C(C=CI)OCC(O)C1OC(=O)C(O)C1=O
InChIInChI=1S/C9H9IO7/c10-2-1-5(12)16-3-4(11)8-6(13)7(14)9(15)17-8/h1-2,4,7-8,11,14H,3H2
InChIKeyOPCACFCIROALHC-UHFFFAOYSA-N
XLogP-1.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.07
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] hexadecanoate
CID 54481359
(5R)-5-(1,2-dihydroxyethyl)-3-hydroxy(213C)oxolane-2,4-dione
CID 71616927
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 5,9,13-trimethyltetradec-4-enoate
CID 123962614
5-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)methoxy]-1-hydroxyethyl]-3-hydroxyoxolane-2,4-dione
CID 90951767
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-but-2-enoate
CID 54751645
(2S)-2-ethyl-4-hydroxy-4-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]butanoic acid
CID 91034409
3-hydroxy-5-[1-hydroxy-2-[4-[1-[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl]oxolane-2,4-dione
CID 123228436
[(2R)-2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] (E)-3-phenylprop-2-enoate
CID 54742421
1-O-[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-(3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-en-1-yl] butanedioate
CID 91206754
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
[(1S)-2-hydroxy-1-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethoxy]boronic acid
CID 57052090
[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
CID 54245940

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate?
The IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate (CID 91078937) is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate.
What is the SMILES notation for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate?
The canonical SMILES for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate is O=C(C=CI)OCC(O)C1OC(=O)C(O)C1=O.
What is the InChIKey of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate?
The InChIKey is OPCACFCIROALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO7/c10-2-1-5(12)16-3-4(11)8-6(13)7(14)9(15)17-8/h1-2,4,7-8,11,14H,3H2.
What are the key properties of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate?
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate has a molecular weight of 356.07 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-iodoprop-2-enoate is sourced from PubChem (CID 91078937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).