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

C12H12O4 — CID 122182013

IUPAC(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(c2cc(O)cc(O)c2)C(=O)[C@@H](O)C1
InChIInChI=1S/C12H12O4/c1-6-2-10(15)12(16)11(6)7-3-8(13)5-9(14)4-7/h3-5,10,13-15H,2H2,1H3/t10-/m0/s1
InChIKeyQRTRJOXGGOWVOC-JTQLQIEISA-N
MW220.22 g/mol
LogP1.21
Rot. Bonds1

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

(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one (PubChem CID 122182013) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one
PubChem CID122182013
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one
SMILESCC1=C(c2cc(O)cc(O)c2)C(=O)[C@@H](O)C1
InChIInChI=1S/C12H12O4/c1-6-2-10(15)12(16)11(6)7-3-8(13)5-9(14)4-7/h3-5,10,13-15H,2H2,1H3/t10-/m0/s1
InChIKeyQRTRJOXGGOWVOC-JTQLQIEISA-N
XLogP1.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one?
The IUPAC name of (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one (CID 122182013) is (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one?
The canonical SMILES for (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one is CC1=C(c2cc(O)cc(O)c2)C(=O)[C@@H](O)C1.
What is the InChIKey of (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one?
The InChIKey is QRTRJOXGGOWVOC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12O4/c1-6-2-10(15)12(16)11(6)7-3-8(13)5-9(14)4-7/h3-5,10,13-15H,2H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one?
(5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one has a molecular weight of 220.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 122182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).