(2R)-1,2,5-trihydroxyoctane-3,4-dione

C8H14O5 — CID 123622046

IUPAC(2R)-1,2,5-trihydroxyoctane-3,4-dione
SMILESCCCC(O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C8H14O5/c1-2-3-5(10)7(12)8(13)6(11)4-9/h5-6,9-11H,2-4H2,1H3/t5?,6-/m1/s1
InChIKeyQRZSNYSUFRMYEA-PRJDIBJQSA-N
MW190.19 g/mol
LogP-1.36
Rot. Bonds6

About (2R)-1,2,5-trihydroxyoctane-3,4-dione

(2R)-1,2,5-trihydroxyoctane-3,4-dione (PubChem CID 123622046) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is (2R)-1,2,5-trihydroxyoctane-3,4-dione.

Molecular Properties

Compound Name(2R)-1,2,5-trihydroxyoctane-3,4-dione
PubChem CID123622046
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name(2R)-1,2,5-trihydroxyoctane-3,4-dione
SMILESCCCC(O)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C8H14O5/c1-2-3-5(10)7(12)8(13)6(11)4-9/h5-6,9-11H,2-4H2,1H3/t5?,6-/m1/s1
InChIKeyQRZSNYSUFRMYEA-PRJDIBJQSA-N
XLogP-1.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-oxohexanoic acid
CID 15110558
1,2,5,8-tetrahydroxyoctane-3,4-dione
CID 91545800
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
4,5-dihydroxy(113C)pentane-2,3-dione
CID 11506457
3-hydroxyhexan-2-one
CID 15525237
methyl (3S)-3,4-dihydroxy-2-oxobutanoate
CID 54573804
(2S,5R)-1-amino-2,5,6-trihydroxyhexane-3,4-dione
CID 57010806
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
1,2-dihydroxynonane-3,4-dione
CID 56664339
(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
CID 90728942
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
acetyl 3-hydroxy-2-oxohexanoate;alumane
CID 174378337

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2,5-trihydroxyoctane-3,4-dione?
The IUPAC name of (2R)-1,2,5-trihydroxyoctane-3,4-dione (CID 123622046) is (2R)-1,2,5-trihydroxyoctane-3,4-dione.
What is the SMILES notation for (2R)-1,2,5-trihydroxyoctane-3,4-dione?
The canonical SMILES for (2R)-1,2,5-trihydroxyoctane-3,4-dione is CCCC(O)C(=O)C(=O)[C@H](O)CO.
What is the InChIKey of (2R)-1,2,5-trihydroxyoctane-3,4-dione?
The InChIKey is QRZSNYSUFRMYEA-PRJDIBJQSA-N. The full InChI is InChI=1S/C8H14O5/c1-2-3-5(10)7(12)8(13)6(11)4-9/h5-6,9-11H,2-4H2,1H3/t5?,6-/m1/s1.
What are the key properties of (2R)-1,2,5-trihydroxyoctane-3,4-dione?
(2R)-1,2,5-trihydroxyoctane-3,4-dione has a molecular weight of 190.19 g/mol, XLogP of -1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2,5-trihydroxyoctane-3,4-dione is sourced from PubChem (CID 123622046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).