(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal

C9H18O5 — CID 22875615

IUPAC(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
SMILESCO[C@H]([C@H](OC)[C@H](C)O)[C@@H](C=O)OC
InChIInChI=1S/C9H18O5/c1-6(11)8(13-3)9(14-4)7(5-10)12-2/h5-9,11H,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyINLBZNIJYWDUQM-KDXUFGMBSA-N
MW206.24 g/mol
LogP-0.39
Rot. Bonds7

About (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal

(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal (PubChem CID 22875615) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
PubChem CID22875615
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
SMILESCO[C@H]([C@H](OC)[C@H](C)O)[C@@H](C=O)OC
InChIInChI=1S/C9H18O5/c1-6(11)8(13-3)9(14-4)7(5-10)12-2/h5-9,11H,1-4H3/t6-,7+,8+,9-/m0/s1
InChIKeyINLBZNIJYWDUQM-KDXUFGMBSA-N
XLogP-0.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
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)-5-hydroxy-2,3,4-trimethoxyhexanal?
The IUPAC name of (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal (CID 22875615) is (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal.
What is the SMILES notation for (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal?
The canonical SMILES for (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal is CO[C@H]([C@H](OC)[C@H](C)O)[C@@H](C=O)OC.
What is the InChIKey of (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal?
The InChIKey is INLBZNIJYWDUQM-KDXUFGMBSA-N. The full InChI is InChI=1S/C9H18O5/c1-6(11)8(13-3)9(14-4)7(5-10)12-2/h5-9,11H,1-4H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal?
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal has a molecular weight of 206.24 g/mol, XLogP of -0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal is sourced from PubChem (CID 22875615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).