3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one

C9H18O5 — CID 23565497

IUPAC3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(O)C(C)(O)C(C)(O)CO
InChIInChI=1S/C9H18O5/c1-6(11)8(3,13)9(4,14)7(2,12)5-10/h10,12-14H,5H2,1-4H3
InChIKeyALPWBTYEQPCEMP-UHFFFAOYSA-N
MW206.24 g/mol
LogP-1.18
Rot. Bonds4

About 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one

3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one (PubChem CID 23565497) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one
PubChem CID23565497
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one
SMILESCC(=O)C(C)(O)C(C)(O)C(C)(O)CO
InChIInChI=1S/C9H18O5/c1-6(11)8(3,13)9(4,14)7(2,12)5-10/h10,12-14H,5H2,1-4H3
InChIKeyALPWBTYEQPCEMP-UHFFFAOYSA-N
XLogP-1.18
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one?
The IUPAC name of 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one (CID 23565497) is 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one?
The canonical SMILES for 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one is CC(=O)C(C)(O)C(C)(O)C(C)(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one?
The InChIKey is ALPWBTYEQPCEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-6(11)8(3,13)9(4,14)7(2,12)5-10/h10,12-14H,5H2,1-4H3.
What are the key properties of 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one?
3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one has a molecular weight of 206.24 g/mol, XLogP of -1.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one is sourced from PubChem (CID 23565497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).