trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione

C21H36O5 — CID 91083184

IUPACtrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CCC(O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C
InChIInChI=1S/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,23,26H,7-11H2,1-6H3/t15-,17?,18?,21-/m1/s1
InChIKeyUGKBMMRIEGYILJ-BDROVNNXSA-N
MW368.51 g/mol
LogP2.95
Rot. Bonds10

About trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione

trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione (PubChem CID 91083184) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
PubChem CID91083184
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Nametrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
SMILESCC(C)CCC(O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C
InChIInChI=1S/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,23,26H,7-11H2,1-6H3/t15-,17?,18?,21-/m1/s1
InChIKeyUGKBMMRIEGYILJ-BDROVNNXSA-N
XLogP2.95
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 90729902
trans-(4R,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopentane-1,3-dione
CID 91076387
trans-(4S,5R)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 91243429
trans-(4S,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 90914701
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
CID 90861370
(4S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
CID 59356149
(4S)-3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 66810037
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11696086
trans-(4S,5R)-2-butanoyl-4-hydroxy-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopentane-1,3-dione
CID 90881072
(4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-2-(3-methylbutanoyl)-5-(3-methylpentyl)cyclopent-2-en-1-one
CID 25100993
2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
CID 54098437
1-[(3S)-2,3-dihydroxy-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(3-methylbutyl)-5-methylidenecyclopenten-1-yl]-2-methylpropan-1-one
CID 89241333

Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The IUPAC name of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione (CID 91083184) is trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione.
What is the SMILES notation for trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The canonical SMILES for trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione is CC(C)CCC(O)[C@@]1(O)C(=O)C(C(=O)CC(C)C)C(=O)[C@H]1CCC(C)C.
What is the InChIKey of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
The InChIKey is UGKBMMRIEGYILJ-BDROVNNXSA-N. The full InChI is InChI=1S/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,23,26H,7-11H2,1-6H3/t15-,17?,18?,21-/m1/s1.
What are the key properties of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione?
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione has a molecular weight of 368.51 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91083184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).