(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one

C6H8O3 — CID 15098266

IUPAC(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1
InChIKeyKXOWHZMNPYXWQV-PHDIDXHHSA-N
MW128.13 g/mol
LogP-0.76
Rot. Bonds

About (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one

(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one (PubChem CID 15098266) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
PubChem CID15098266
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1
InChIKeyKXOWHZMNPYXWQV-PHDIDXHHSA-N
XLogP-0.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one (CID 15098266) is (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one is CC1=CC(=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one?
The InChIKey is KXOWHZMNPYXWQV-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H8O3/c1-3-2-4(7)6(9)5(3)8/h2,5-6,8-9H,1H3/t5-,6-/m1/s1.
What are the key properties of (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one?
(4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one has a molecular weight of 128.13 g/mol, XLogP of -0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dihydroxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 15098266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).