2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid

C8H10O5 — CID 162846905

IUPAC2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid
SMILESO=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O
InChIInChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1
InChIKeyFPITUXIDBIAZPP-HTRCEHHLSA-N
MW186.16 g/mol
LogP-0.92
Rot. Bonds2

About 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid

2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid (PubChem CID 162846905) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid
PubChem CID162846905
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid
SMILESO=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O
InChIInChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1
InChIKeyFPITUXIDBIAZPP-HTRCEHHLSA-N
XLogP-0.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid (CID 162846905) is 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid is O=C(O)C[C@]1(O)C=CC(=O)C[C@H]1O.
What is the InChIKey of 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid?
The InChIKey is FPITUXIDBIAZPP-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H10O5/c9-5-1-2-8(13,4-7(11)12)6(10)3-5/h1-2,6,10,13H,3-4H2,(H,11,12)/t6-,8-/m1/s1.
What are the key properties of 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid?
2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid has a molecular weight of 186.16 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 162846905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).