cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one

C9H16O3 — CID 130963188

IUPACcis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one
SMILESCC1(C)C[C@@H](O)C[C@@](C)(O)C1=O
InChIInChI=1S/C9H16O3/c1-8(2)4-6(10)5-9(3,12)7(8)11/h6,10,12H,4-5H2,1-3H3/t6-,9-/m1/s1
InChIKeyUOSWXBZDRNGVFF-HZGVNTEJSA-N
MW172.22 g/mol
LogP0.49
Rot. Bonds

About cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one

cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one (PubChem CID 130963188) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one
PubChem CID130963188
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one
SMILESCC1(C)C[C@@H](O)C[C@@](C)(O)C1=O
InChIInChI=1S/C9H16O3/c1-8(2)4-6(10)5-9(3,12)7(8)11/h6,10,12H,4-5H2,1-3H3/t6-,9-/m1/s1
InChIKeyUOSWXBZDRNGVFF-HZGVNTEJSA-N
XLogP0.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one?
The IUPAC name of cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one (CID 130963188) is cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one?
The canonical SMILES for cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one is CC1(C)C[C@@H](O)C[C@@](C)(O)C1=O.
What is the InChIKey of cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one?
The InChIKey is UOSWXBZDRNGVFF-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)4-6(10)5-9(3,12)7(8)11/h6,10,12H,4-5H2,1-3H3/t6-,9-/m1/s1.
What are the key properties of cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one?
cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one has a molecular weight of 172.22 g/mol, XLogP of 0.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4R)-2,4-dihydroxy-2,6,6-trimethylcyclohexan-1-one is sourced from PubChem (CID 130963188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).