(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione

C13H18O9 — CID 54311436

IUPAC(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(15)10(19)12(21,8(3)17)13(22,9(4)18)11(20,5-14)7(2)16/h14,20-22H,5H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeySLECBLCFEDTQGK-AVGNSLFASA-N
MW318.28 g/mol
LogP-2.90
Rot. Bonds8

About (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione

(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione (PubChem CID 54311436) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione.

Molecular Properties

Compound Name(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione
PubChem CID54311436
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Name(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O
InChIInChI=1S/C13H18O9/c1-6(15)10(19)12(21,8(3)17)13(22,9(4)18)11(20,5-14)7(2)16/h14,20-22H,5H2,1-4H3/t11-,12-,13-/m0/s1
InChIKeySLECBLCFEDTQGK-AVGNSLFASA-N
XLogP-2.90
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-2.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione?
The IUPAC name of (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione (CID 54311436) is (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione.
What is the SMILES notation for (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione?
The canonical SMILES for (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione is CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@](O)(CO)C(C)=O.
What is the InChIKey of (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione?
The InChIKey is SLECBLCFEDTQGK-AVGNSLFASA-N. The full InChI is InChI=1S/C13H18O9/c1-6(15)10(19)12(21,8(3)17)13(22,9(4)18)11(20,5-14)7(2)16/h14,20-22H,5H2,1-4H3/t11-,12-,13-/m0/s1.
What are the key properties of (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione?
(4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione has a molecular weight of 318.28 g/mol, XLogP of -2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4,5-diacetyl-4,5,6-trihydroxy-6-(hydroxymethyl)octane-2,3,7-trione is sourced from PubChem (CID 54311436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).