(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid

C9H16O7 — CID 162952592

IUPAC(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
SMILESCO[C@H]([C@H](OC)[C@H](O)C(=O)O)[C@H](C=O)OC
InChIInChI=1S/C9H16O7/c1-14-5(4-10)7(15-2)8(16-3)6(11)9(12)13/h4-8,11H,1-3H3,(H,12,13)/t5-,6-,7-,8+/m0/s1
InChIKeyDEJMWXKSKDWWTC-DKXJUACHSA-N
MW236.22 g/mol
LogP-1.32
Rot. Bonds8

About (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid

(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid (PubChem CID 162952592) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
PubChem CID162952592
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
SMILESCO[C@H]([C@H](OC)[C@H](O)C(=O)O)[C@H](C=O)OC
InChIInChI=1S/C9H16O7/c1-14-5(4-10)7(15-2)8(16-3)6(11)9(12)13/h4-8,11H,1-3H3,(H,12,13)/t5-,6-,7-,8+/m0/s1
InChIKeyDEJMWXKSKDWWTC-DKXJUACHSA-N
XLogP-1.32
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
CID 87205204
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
(2S,3R,4S)-2,3,4-trimethoxyhex-5-enal
CID 14374465
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-methoxyhexanoic acid
CID 88571219
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
sodium;hydride;2-hydroxy-3-methoxybutanedioic acid
CID 174566915
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
CID 25209635
2,3-dihydroxybutanedioic acid;bis(1-methoxyethanamine)
CID 174560140
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
2,3-dihydroxybutanedioic acid;oxaldehydic acid
CID 163565865

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid?
The IUPAC name of (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid (CID 162952592) is (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid is CO[C@H]([C@H](OC)[C@H](O)C(=O)O)[C@H](C=O)OC.
What is the InChIKey of (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid?
The InChIKey is DEJMWXKSKDWWTC-DKXJUACHSA-N. The full InChI is InChI=1S/C9H16O7/c1-14-5(4-10)7(15-2)8(16-3)6(11)9(12)13/h4-8,11H,1-3H3,(H,12,13)/t5-,6-,7-,8+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid?
(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid has a molecular weight of 236.22 g/mol, XLogP of -1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid is sourced from PubChem (CID 162952592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).