(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one

C7H10O3 — CID 146682633

IUPAC(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C7H10O3/c1-4-5(8)3-6(10-2)7(4)9/h3-4,7,9H,1-2H3/t4-,7+/m1/s1
InChIKeyYEDDGPMINIIFDA-FBCQKBJTSA-N
MW142.15 g/mol
LogP0.10
Rot. Bonds1

About (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one (PubChem CID 146682633) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
PubChem CID146682633
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@H](C)[C@@H]1O
InChIInChI=1S/C7H10O3/c1-4-5(8)3-6(10-2)7(4)9/h3-4,7,9H,1-2H3/t4-,7+/m1/s1
InChIKeyYEDDGPMINIIFDA-FBCQKBJTSA-N
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one (CID 146682633) is (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one is COC1=CC(=O)[C@@H](C)[C@@H]1O.
What is the InChIKey of (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
The InChIKey is YEDDGPMINIIFDA-FBCQKBJTSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(8)3-6(10-2)7(4)9/h3-4,7,9H,1-2H3/t4-,7+/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one has a molecular weight of 142.15 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 146682633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).