trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione

C8H12O4 — CID 97161679

IUPACtrans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
SMILESC[C@]1(O)CC(=O)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O4/c1-7(11)3-6(10)8(2,12)4-5(7)9/h11-12H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyWZNJZAYTIJNVMK-YUMQZZPRSA-N
MW172.18 g/mol
LogP-0.58
Rot. Bonds

About trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione

trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione (PubChem CID 97161679) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione.

Molecular Properties

Compound Nametrans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
PubChem CID97161679
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nametrans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
SMILESC[C@]1(O)CC(=O)[C@@](C)(O)CC1=O
InChIInChI=1S/C8H12O4/c1-7(11)3-6(10)8(2,12)4-5(7)9/h11-12H,3-4H2,1-2H3/t7-,8-/m0/s1
InChIKeyWZNJZAYTIJNVMK-YUMQZZPRSA-N
XLogP-0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione?
The IUPAC name of trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione (CID 97161679) is trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione.
What is the SMILES notation for trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione?
The canonical SMILES for trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione is C[C@]1(O)CC(=O)[C@@](C)(O)CC1=O.
What is the InChIKey of trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione?
The InChIKey is WZNJZAYTIJNVMK-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(11)3-6(10)8(2,12)4-5(7)9/h11-12H,3-4H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione?
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione has a molecular weight of 172.18 g/mol, XLogP of -0.58, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione is sourced from PubChem (CID 97161679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).