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

C7H10O7 — CID 22790541

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
SMILESO=CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C7H10O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1-3,5-7,10,12-14H/t3-,5-,6+,7+/m1/s1
InChIKeyOTITVBGUFDQVND-UMWONPOSSA-N
MW206.15 g/mol
LogP-3.60
Rot. Bonds6

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

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial (PubChem CID 22790541) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
PubChem CID22790541
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
SMILESO=CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O
InChIInChI=1S/C7H10O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1-3,5-7,10,12-14H/t3-,5-,6+,7+/m1/s1
InChIKeyOTITVBGUFDQVND-UMWONPOSSA-N
XLogP-3.60
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-3.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal
CID 15559386
amino 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88685790
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
CID 21145067
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial (CID 22790541) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial is O=CC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial?
The InChIKey is OTITVBGUFDQVND-UMWONPOSSA-N. The full InChI is InChI=1S/C7H10O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1-3,5-7,10,12-14H/t3-,5-,6+,7+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial has a molecular weight of 206.15 g/mol, XLogP of -3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial is sourced from PubChem (CID 22790541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).