(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid

C14H20O11 — CID 139681284

IUPAC(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid
SMILESCC(=O)[C@](O)(C(=O)O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C14H20O11/c1-6(16)11(22,5-15)13(24,8(3)18)14(25,9(4)19)12(23,7(2)17)10(20)21/h15,22-25H,5H2,1-4H3,(H,20,21)/t11-,12-,13+,14+/m0/s1
InChIKeySHHAGBBCZLIYAV-IGQOVBAYSA-N
MW364.30 g/mol
LogP-3.66
Rot. Bonds9

About (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid

(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid (PubChem CID 139681284) has the molecular formula C14H20O11 and a molecular weight of 364.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid
PubChem CID139681284
Molecular FormulaC14H20O11
Molecular Weight364.30 g/mol
Exact Mass364.10
IUPAC Name(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid
SMILESCC(=O)[C@](O)(C(=O)O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C14H20O11/c1-6(16)11(22,5-15)13(24,8(3)18)14(25,9(4)19)12(23,7(2)17)10(20)21/h15,22-25H,5H2,1-4H3,(H,20,21)/t11-,12-,13+,14+/m0/s1
InChIKeySHHAGBBCZLIYAV-IGQOVBAYSA-N
XLogP-3.66
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.30
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid with MolForge

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Related Compounds

(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
CID 175902701
2-hydroxy-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 86184670
2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
CID 172746300
(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
CID 141311165
(4S,5S,6R)-4,5-diacetyl-6-[(1R)-1-azido-1,2-dihydroxyethyl]-4,5,6-trihydroxyoctane-2,3,7-trione
CID 154305205
5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone
CID 21470344
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;silver
CID 87183667
2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
CID 158102004
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
CID 174259397
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid?
The IUPAC name of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid (CID 139681284) is (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid is CC(=O)[C@](O)(C(=O)O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@](O)(CO)C(C)=O.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid?
The InChIKey is SHHAGBBCZLIYAV-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H20O11/c1-6(16)11(22,5-15)13(24,8(3)18)14(25,9(4)19)12(23,7(2)17)10(20)21/h15,22-25H,5H2,1-4H3,(H,20,21)/t11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid?
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid has a molecular weight of 364.30 g/mol, XLogP of -3.66, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid is sourced from PubChem (CID 139681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).