(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal

C9H16O4 — CID 14374465

IUPAC(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal
SMILESC=C[C@H](OC)[C@@H](OC)[C@@H](C=O)OC
InChIInChI=1S/C9H16O4/c1-5-7(11-2)9(13-4)8(6-10)12-3/h5-9H,1H2,2-4H3/t7-,8+,9+/m0/s1
InChIKeyDTGBDOVKSKTGFU-DJLDLDEBSA-N
MW188.22 g/mol
LogP0.42
Rot. Bonds7

About (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal

(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal (PubChem CID 14374465) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal.

Molecular Properties

Compound Name(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal
PubChem CID14374465
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal
SMILESC=C[C@H](OC)[C@@H](OC)[C@@H](C=O)OC
InChIInChI=1S/C9H16O4/c1-5-7(11-2)9(13-4)8(6-10)12-3/h5-9H,1H2,2-4H3/t7-,8+,9+/m0/s1
InChIKeyDTGBDOVKSKTGFU-DJLDLDEBSA-N
XLogP0.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
CID 162952592
(2R,3S)-2-methoxy-3-methylpentanal
CID 124636649
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
3-methoxypent-4-en-2-amine
CID 90962870
(2R,3S)-3-methoxypent-4-en-2-ol
CID 12755461
3-methoxy-2-(1-oxobutan-2-yloxy)pent-4-enoic acid
CID 155644186
(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enal
CID 89393707
(2R,3S,4R,5R)-4,5-dihydroxy-3-methoxy-2,6-bis(trideuteriomethoxy)hexanal
CID 88673792
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
CID 123436052
(2S,3S)-3-methoxypent-4-ene-1,2-diol
CID 14889025

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal?
The IUPAC name of (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal (CID 14374465) is (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal.
What is the SMILES notation for (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal?
The canonical SMILES for (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal is C=C[C@H](OC)[C@@H](OC)[C@@H](C=O)OC.
What is the InChIKey of (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal?
The InChIKey is DTGBDOVKSKTGFU-DJLDLDEBSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7(11-2)9(13-4)8(6-10)12-3/h5-9H,1H2,2-4H3/t7-,8+,9+/m0/s1.
What are the key properties of (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal?
(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal has a molecular weight of 188.22 g/mol, XLogP of 0.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,3,4-trimethoxyhex-5-enal is sourced from PubChem (CID 14374465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).