5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone

C15H20O9 — CID 21470344

IUPAC5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone
SMILESCC(=O)CC(=O)C(O)(CO)C(O)(C(=O)CC(C)=O)C(=O)CC(C)=O
InChIInChI=1S/C15H20O9/c1-8(17)4-11(20)14(23,7-16)15(24,12(21)5-9(2)18)13(22)6-10(3)19/h16,23-24H,4-7H2,1-3H3
InChIKeyQRBLWCZOQMDOFJ-UHFFFAOYSA-N
MW344.32 g/mol
LogP-1.91
Rot. Bonds11

About 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone

5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone (PubChem CID 21470344) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone.

Molecular Properties

Compound Name5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone
PubChem CID21470344
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone
SMILESCC(=O)CC(=O)C(O)(CO)C(O)(C(=O)CC(C)=O)C(=O)CC(C)=O
InChIInChI=1S/C15H20O9/c1-8(17)4-11(20)14(23,7-16)15(24,12(21)5-9(2)18)13(22)6-10(3)19/h16,23-24H,4-7H2,1-3H3
InChIKeyQRBLWCZOQMDOFJ-UHFFFAOYSA-N
XLogP-1.91
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone?
The IUPAC name of 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone (CID 21470344) is 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone.
What is the SMILES notation for 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone?
The canonical SMILES for 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone is CC(=O)CC(=O)C(O)(CO)C(O)(C(=O)CC(C)=O)C(=O)CC(C)=O.
What is the InChIKey of 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone?
The InChIKey is QRBLWCZOQMDOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9/c1-8(17)4-11(20)14(23,7-16)15(24,12(21)5-9(2)18)13(22)6-10(3)19/h16,23-24H,4-7H2,1-3H3.
What are the key properties of 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone?
5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone has a molecular weight of 344.32 g/mol, XLogP of -1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone is sourced from PubChem (CID 21470344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).