(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one

C8H12O4 — CID 11126726

IUPAC(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](O)C[C@@]1(O)CCO
InChIInChI=1S/C8H12O4/c9-4-3-8(12)5-6(10)1-2-7(8)11/h1-2,6,9-10,12H,3-5H2/t6-,8-/m0/s1
InChIKeyZNHAIJGMZCDGLQ-XPUUQOCRSA-N
MW172.18 g/mol
LogP-1.01
Rot. Bonds2

About (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one

(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one (PubChem CID 11126726) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one
PubChem CID11126726
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one
SMILESO=C1C=C[C@H](O)C[C@@]1(O)CCO
InChIInChI=1S/C8H12O4/c9-4-3-8(12)5-6(10)1-2-7(8)11/h1-2,6,9-10,12H,3-5H2/t6-,8-/m0/s1
InChIKeyZNHAIJGMZCDGLQ-XPUUQOCRSA-N
XLogP-1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one (CID 11126726) is (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one is O=C1C=C[C@H](O)C[C@@]1(O)CCO.
What is the InChIKey of (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one?
The InChIKey is ZNHAIJGMZCDGLQ-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H12O4/c9-4-3-8(12)5-6(10)1-2-7(8)11/h1-2,6,9-10,12H,3-5H2/t6-,8-/m0/s1.
What are the key properties of (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one?
(4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4,6-dihydroxy-6-(2-hydroxyethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11126726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).