(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

C13H22O3 — CID 132520339

IUPAC(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO
InChIInChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyWMLUUEQUFVFBGR-DGCLKSJQSA-N
MW226.32 g/mol
LogP1.83
Rot. Bonds5

About (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (PubChem CID 132520339) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
PubChem CID132520339
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO
InChIInChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1
InChIKeyWMLUUEQUFVFBGR-DGCLKSJQSA-N
XLogP1.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
CID 155549594
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
CID 11368769
Torilolone
CID 10444938
antheminone A
CID 44447079
(5R,8R,8aS)-8a-hydroxy-5-isopropenyl-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 44566710
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
Waraterpol-1,4-quinone
CID 21635178
(3aS,5R,8R,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
CID 44604951
1beta-Hydroxytorilolone
CID 45102166
Phomotenone
CID 52953427
Similin A
CID 139586351
(6S)-6-[(2R,5R)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-3-methylcyclohex-2-en-1-one
CID 162910036

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (CID 132520339) is (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO.
What is the InChIKey of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The InChIKey is WMLUUEQUFVFBGR-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 132520339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).