(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid

C7H12O7 — CID 87205204

IUPAC(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
SMILESCO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5+,6-/m0/s1
InChIKeyHCQISUFWFYMWKK-KCDKBNATSA-N
MW208.17 g/mol
LogP-2.63
Rot. Bonds6

About (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid

(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid (PubChem CID 87205204) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
PubChem CID87205204
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid
SMILESCO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5+,6-/m0/s1
InChIKeyHCQISUFWFYMWKK-KCDKBNATSA-N
XLogP-2.63
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid with MolForge

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Related Compounds

(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
CID 162952592
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-methoxyhexanoic acid
CID 88571219
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
CID 138609322
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanoic acid
CID 5459874
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
sodium;hydride;2-hydroxy-3-methoxybutanedioic acid
CID 174566915

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid?
The IUPAC name of (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid (CID 87205204) is (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid is CO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid?
The InChIKey is HCQISUFWFYMWKK-KCDKBNATSA-N. The full InChI is InChI=1S/C7H12O7/c1-14-3(2-8)4(9)5(10)6(11)7(12)13/h2-6,9-11H,1H3,(H,12,13)/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid?
(2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid has a molecular weight of 208.17 g/mol, XLogP of -2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2,3,4-trihydroxy-5-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 87205204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).