(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal

C6H11IO5 — CID 87512788

IUPAC(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal
SMILESO=C[C@@H](I)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11IO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6+/m1/s1
InChIKeyCEZAPBOOIGGEPC-KAZBKCHUSA-N
MW290.05 g/mol
LogP-1.94
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal

(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal (PubChem CID 87512788) has the molecular formula C6H11IO5 and a molecular weight of 290.05 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal
PubChem CID87512788
Molecular FormulaC6H11IO5
Molecular Weight290.05 g/mol
Exact Mass289.97
IUPAC Name(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal
SMILESO=C[C@@H](I)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H11IO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6+/m1/s1
InChIKeyCEZAPBOOIGGEPC-KAZBKCHUSA-N
XLogP-1.94
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.05
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;hexane-1,2,3,4,5,6-hexol
CID 139544091
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
2,3,4,5,6-pentahydroxyhexanal;trihydrate
CID 174605740
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
3,4,5,6-tetrahydroxy-2-sulfanylhexanal
CID 174770930

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal?
The IUPAC name of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal (CID 87512788) is (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal is O=C[C@@H](I)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal?
The InChIKey is CEZAPBOOIGGEPC-KAZBKCHUSA-N. The full InChI is InChI=1S/C6H11IO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4-,5-,6+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal?
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal has a molecular weight of 290.05 g/mol, XLogP of -1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-iodohexanal is sourced from PubChem (CID 87512788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).