(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C12H22O13 — CID 159740695

IUPAC(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C(CO)[C@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O7.C6H12O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8-11H,(H,12,13);3,5-9,11-12H,1-2H2/t2-,3+,4-,5-;3-,5-,6+/m01/s1
InChIKeyNCKMYKMAQPGELB-ZPJHYSIRSA-N
MW374.30 g/mol
LogP-6.66
Rot. Bonds10

About (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 159740695) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID159740695
Molecular FormulaC12H22O13
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=C(CO)[C@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O7.C6H12O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8-11H,(H,12,13);3,5-9,11-12H,1-2H2/t2-,3+,4-,5-;3-,5-,6+/m01/s1
InChIKeyNCKMYKMAQPGELB-ZPJHYSIRSA-N
XLogP-6.66
TPSA253.51 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500374.30
LogP ≤ 5-6.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

bis(2,3,4,5,6-pentahydroxyhexanal);1,3,4,5,6-pentahydroxyhexan-2-one
CID 174367583
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87376223
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S)-2,3,4,5-tetrahydroxypentanal;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 173288953
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal;(3S,4R)-1,3,4,5-tetrahydroxypentan-2-one
CID 87502838
(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
CID 159034378
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030
bis(pentane-1,2,3,4,5-pentol);2,3,4,5-tetrahydroxypentanal;bis(1,3,4,5-tetrahydroxypentan-2-one)
CID 161079373
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 159740695) is (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=C(CO)[C@H](O)[C@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is NCKMYKMAQPGELB-ZPJHYSIRSA-N. The full InChI is InChI=1S/C6H10O7.C6H12O6/c7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-3(9)5(11)6(12)4(10)2-8/h1-5,8-11H,(H,12,13);3,5-9,11-12H,1-2H2/t2-,3+,4-,5-;3-,5-,6+/m01/s1.
What are the key properties of (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 374.30 g/mol, XLogP of -6.66, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 159740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).