(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid

C9H11IO8 — CID 175833763

IUPAC(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid
SMILESC=C(I)C(=O)O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@H](O)C=O
InChIInChI=1S/C9H11IO8/c1-3(10)9(17)18-7(4(12)2-11)5(13)6(14)8(15)16/h2,4-7,12-14H,1H2,(H,15,16)/t4-,5-,6+,7-/m1/s1
InChIKeyZNOFKVMZYLMAFE-MVIOUDGNSA-N
MW374.08 g/mol
LogP-1.79
Rot. Bonds7

About (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid

(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid (PubChem CID 175833763) has the molecular formula C9H11IO8 and a molecular weight of 374.08 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid
PubChem CID175833763
Molecular FormulaC9H11IO8
Molecular Weight374.08 g/mol
Exact Mass373.95
IUPAC Name(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid
SMILESC=C(I)C(=O)O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@H](O)C=O
InChIInChI=1S/C9H11IO8/c1-3(10)9(17)18-7(4(12)2-11)5(13)6(14)8(15)16/h2,4-7,12-14H,1H2,(H,15,16)/t4-,5-,6+,7-/m1/s1
InChIKeyZNOFKVMZYLMAFE-MVIOUDGNSA-N
XLogP-1.79
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.08
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid?
The IUPAC name of (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid (CID 175833763) is (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid?
The canonical SMILES for (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid is C=C(I)C(=O)O[C@@H]([C@H](O)[C@H](O)C(=O)O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid?
The InChIKey is ZNOFKVMZYLMAFE-MVIOUDGNSA-N. The full InChI is InChI=1S/C9H11IO8/c1-3(10)9(17)18-7(4(12)2-11)5(13)6(14)8(15)16/h2,4-7,12-14H,1H2,(H,15,16)/t4-,5-,6+,7-/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid?
(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid has a molecular weight of 374.08 g/mol, XLogP of -1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid is sourced from PubChem (CID 175833763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).