cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one

C9H16O2 — CID 10920759

IUPACcis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)C(C)(O)[C@H]1C
InChIInChI=1S/C9H16O2/c1-6-4-5-8(10)9(3,11)7(6)2/h6-7,11H,4-5H2,1-3H3/t6-,7+,9?/m1/s1
InChIKeyXXXVTDLPPAZBOX-CSTAXXSYSA-N
MW156.22 g/mol
LogP1.37
Rot. Bonds

About cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one

cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one (PubChem CID 10920759) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
PubChem CID10920759
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Namecis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)C(C)(O)[C@H]1C
InChIInChI=1S/C9H16O2/c1-6-4-5-8(10)9(3,11)7(6)2/h6-7,11H,4-5H2,1-3H3/t6-,7+,9?/m1/s1
InChIKeyXXXVTDLPPAZBOX-CSTAXXSYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one (CID 10920759) is cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one is C[C@@H]1CCC(=O)C(C)(O)[C@H]1C.
What is the InChIKey of cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one?
The InChIKey is XXXVTDLPPAZBOX-CSTAXXSYSA-N. The full InChI is InChI=1S/C9H16O2/c1-6-4-5-8(10)9(3,11)7(6)2/h6-7,11H,4-5H2,1-3H3/t6-,7+,9?/m1/s1.
What are the key properties of cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one?
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one has a molecular weight of 156.22 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one is sourced from PubChem (CID 10920759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).