(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal

C6H12O5 — CID 3034656

IUPAC(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1
InChIKeyPNNNRSAQSRJVSB-KCDKBNATSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds4

About (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal

(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal (PubChem CID 3034656) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal
PubChem CID3034656
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1
InChIKeyPNNNRSAQSRJVSB-KCDKBNATSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal?
The IUPAC name of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal (CID 3034656) is (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal is C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O.
What is the InChIKey of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal?
The InChIKey is PNNNRSAQSRJVSB-KCDKBNATSA-N. The full InChI is InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal?
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 164.16 g/mol, XLogP of -2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 3034656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).