(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal

C6H10O5 — CID 15559386

IUPAC(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal
SMILESC[C@H](O)[C@@H](O)[C@@H](O)C(=O)C=O
InChIInChI=1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5+,6-/m0/s1
InChIKeyJMKYUOVNRCMPDL-LFRDXLMFSA-N
MW162.14 g/mol
LogP-2.14
Rot. Bonds4

About (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal

(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal (PubChem CID 15559386) has the molecular formula C6H10O5 and a molecular weight of 162.14 g/mol. Its IUPAC name is (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal.

Molecular Properties

Compound Name(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal
PubChem CID15559386
Molecular FormulaC6H10O5
Molecular Weight162.14 g/mol
Exact Mass162.05
IUPAC Name(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal
SMILESC[C@H](O)[C@@H](O)[C@@H](O)C(=O)C=O
InChIInChI=1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5+,6-/m0/s1
InChIKeyJMKYUOVNRCMPDL-LFRDXLMFSA-N
XLogP-2.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal?
The IUPAC name of (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal (CID 15559386) is (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal.
What is the SMILES notation for (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal?
The canonical SMILES for (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal is C[C@H](O)[C@@H](O)[C@@H](O)C(=O)C=O.
What is the InChIKey of (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal?
The InChIKey is JMKYUOVNRCMPDL-LFRDXLMFSA-N. The full InChI is InChI=1S/C6H10O5/c1-3(8)5(10)6(11)4(9)2-7/h2-3,5-6,8,10-11H,1H3/t3-,5+,6-/m0/s1.
What are the key properties of (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal?
(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal has a molecular weight of 162.14 g/mol, XLogP of -2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3,4,5-trihydroxy-2-oxohexanal is sourced from PubChem (CID 15559386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).