(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal

C9H16O6 — CID 123227278

IUPAC(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
SMILESCO[C@H]([C@@H](C)O)[C@H](O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C9H16O6/c1-5(11)7(15-3)8(13)9(14,4-10)6(2)12/h4-5,7-8,11,13-14H,1-3H3/t5-,7-,8+,9-/m1/s1
InChIKeyKRGNTLXCUSGVCN-BUJSFMDZSA-N
MW220.22 g/mol
LogP-1.74
Rot. Bonds6

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

(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal (PubChem CID 123227278) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
PubChem CID123227278
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
SMILESCO[C@H]([C@@H](C)O)[C@H](O)[C@@](O)(C=O)C(C)=O
InChIInChI=1S/C9H16O6/c1-5(11)7(15-3)8(13)9(14,4-10)6(2)12/h4-5,7-8,11,13-14H,1-3H3/t5-,7-,8+,9-/m1/s1
InChIKeyKRGNTLXCUSGVCN-BUJSFMDZSA-N
XLogP-1.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
CID 175317936
(2R,3S,4R,5R)-2-formyl-2,3,4,5-tetrahydroxyhexanamide
CID 91313490
3,3,4,5-tetrahydroxyhexanal
CID 153409795
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
CID 130036048
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
2,4,5,6-tetrahydroxy-3-methoxyheptanal
CID 175587172
(3S,4S,5R)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 101194823
(3S,4R,5S)-5-hydroxy-4-methoxy-3-methyl-3-nitrohexanal
CID 5461036
methyl 2,3,3-trimethyl-4-oxobutanoate
CID 13268643
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-methoxyhexanoic acid
CID 88571219

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal?
The IUPAC name of (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal (CID 123227278) is (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal.
What is the SMILES notation for (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal?
The canonical SMILES for (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal is CO[C@H]([C@@H](C)O)[C@H](O)[C@@](O)(C=O)C(C)=O.
What is the InChIKey of (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal?
The InChIKey is KRGNTLXCUSGVCN-BUJSFMDZSA-N. The full InChI is InChI=1S/C9H16O6/c1-5(11)7(15-3)8(13)9(14,4-10)6(2)12/h4-5,7-8,11,13-14H,1-3H3/t5-,7-,8+,9-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal?
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal has a molecular weight of 220.22 g/mol, XLogP of -1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal is sourced from PubChem (CID 123227278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).