(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

C9H14O3 — CID 11105797

IUPAC(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=CC(=O)[C@H]1O
InChIInChI=1S/C9H14O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-5,7-8,11H,1-3H3/t7-,8-/m1/s1
InChIKeyVEHNSQDRQWOJEU-HTQZYQBOSA-N
MW170.21 g/mol
LogP0.67
Rot. Bonds1

About (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one

(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (PubChem CID 11105797) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
PubChem CID11105797
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
SMILESCC(C)(C)O[C@@H]1C=CC(=O)[C@H]1O
InChIInChI=1S/C9H14O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-5,7-8,11H,1-3H3/t7-,8-/m1/s1
InChIKeyVEHNSQDRQWOJEU-HTQZYQBOSA-N
XLogP0.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

pentenomycin II
CID 198259
2-Cyclopenten-1-one, 5-((acetyloxy)methyl)-4,5-dihydroxy-, (4S-cis)-
CID 3044301
(4S,5R)-4-tert-butoxy-5-hydroxy-2-cyclopenten-1-one
CID 14434987
5-Hydroxy-5-(hydroxymethyl)-4-oxocyclopent-2-en-1-yl acetate
CID 328264
ethyl (E,4S,5R)-4,5-dihydroxy-6-oxohept-2-enoate
CID 92039258
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 102425346
methyl (2R)-2-hydroxy-2-(5-oxo-2H-furan-2-yl)propanoate
CID 134859009
(4S,5R)-5-hydroxy-4-methoxycyclopent-2-en-1-one
CID 14434981
Fibpykpqjarqjl-uwvggrqhsa-
CID 14434984
5-Hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 4275358
4,5-Bis[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one
CID 10176914

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one (CID 11105797) is (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is CC(C)(C)O[C@@H]1C=CC(=O)[C@H]1O.
What is the InChIKey of (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
The InChIKey is VEHNSQDRQWOJEU-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)12-7-5-4-6(10)8(7)11/h4-5,7-8,11H,1-3H3/t7-,8-/m1/s1.
What are the key properties of (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one?
(4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-4-[(2-methylpropan-2-yl)oxy]cyclopent-2-en-1-one is sourced from PubChem (CID 11105797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).