(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione

C7H8O4 — CID 137350061

IUPAC(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
SMILESCC1=C(O)C(=O)C[C@H](O)C1=O
InChIInChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1
InChIKeyCWBLUSPNRBEFNW-BYPYZUCNSA-N
MW156.14 g/mol
LogP-0.28
Rot. Bonds

About (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione

(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione (PubChem CID 137350061) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
PubChem CID137350061
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
SMILESCC1=C(O)C(=O)C[C@H](O)C1=O
InChIInChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1
InChIKeyCWBLUSPNRBEFNW-BYPYZUCNSA-N
XLogP-0.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione (CID 137350061) is (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione is CC1=C(O)C(=O)C[C@H](O)C1=O.
What is the InChIKey of (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione?
The InChIKey is CWBLUSPNRBEFNW-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1.
What are the key properties of (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione?
(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione has a molecular weight of 156.14 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 137350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).