2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid

C9H16O8 — CID 18641746

IUPAC2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
SMILESCC(O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C9H16O8/c1-4(9(15)16)17-6(3-11)8(14)7(13)5(12)2-10/h3-8,10,12-14H,2H2,1H3,(H,15,16)/t4?,5-,6+,7+,8-/m1/s1
InChIKeyMPRMOXGQPSEQSB-APUAGWDISA-N
MW252.22 g/mol
LogP-2.88
Rot. Bonds8

About 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid

2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid (PubChem CID 18641746) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
PubChem CID18641746
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Name2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
SMILESCC(O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C9H16O8/c1-4(9(15)16)17-6(3-11)8(14)7(13)5(12)2-10/h3-8,10,12-14H,2H2,1H3,(H,15,16)/t4?,5-,6+,7+,8-/m1/s1
InChIKeyMPRMOXGQPSEQSB-APUAGWDISA-N
XLogP-2.88
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 125115519
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
(2S)-2-amino-4-oxo-4-[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 57134654
3,4-dihydroxy-2-[(1R)-1-hydroxyethoxy]butanoic acid
CID 122551455
tetrakis((E)-but-2-enoic acid);(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 175840392
2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
CID 88767921

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid?
The IUPAC name of 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid (CID 18641746) is 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid?
The canonical SMILES for 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid is CC(O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid?
The InChIKey is MPRMOXGQPSEQSB-APUAGWDISA-N. The full InChI is InChI=1S/C9H16O8/c1-4(9(15)16)17-6(3-11)8(14)7(13)5(12)2-10/h3-8,10,12-14H,2H2,1H3,(H,15,16)/t4?,5-,6+,7+,8-/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid?
2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid has a molecular weight of 252.22 g/mol, XLogP of -2.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid is sourced from PubChem (CID 18641746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).