(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one

C7H12O4 — CID 10702159

IUPAC(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one
SMILES[13CH3][C@@H]1[13CH2][C@@H](O)[13C@@H](O)[C@H](O)[13C]1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6-,7-/m1/s1/i1+1,2+1,5+1,6+1
InChIKeyFQFXYFNHFVFHPV-AZKARJIJSA-N
MW164.14 g/mol
LogP-1.32
Rot. Bonds

About (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one

(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one (PubChem CID 10702159) has the molecular formula C7H12O4 and a molecular weight of 164.14 g/mol. Its IUPAC name is (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one
PubChem CID10702159
Molecular FormulaC7H12O4
Molecular Weight164.14 g/mol
Exact Mass164.09
IUPAC Name(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one
SMILES[13CH3][C@@H]1[13CH2][C@@H](O)[13C@@H](O)[C@H](O)[13C]1=O
InChIInChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6-,7-/m1/s1/i1+1,2+1,5+1,6+1
InChIKeyFQFXYFNHFVFHPV-AZKARJIJSA-N
XLogP-1.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one?
The IUPAC name of (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one (CID 10702159) is (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one.
What is the SMILES notation for (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one?
The canonical SMILES for (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one is [13CH3][C@@H]1[13CH2][C@@H](O)[13C@@H](O)[C@H](O)[13C]1=O.
What is the InChIKey of (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one?
The InChIKey is FQFXYFNHFVFHPV-AZKARJIJSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6-,7-/m1/s1/i1+1,2+1,5+1,6+1.
What are the key properties of (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one?
(2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one has a molecular weight of 164.14 g/mol, XLogP of -1.32, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6R)-2,3,4-trihydroxy-6-(113C)methyl(1,3,5-13C3)cyclohexan-1-one is sourced from PubChem (CID 10702159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).