trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

C21H32O5 — CID 90875361

IUPACtrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)[C@@H](CC=C(C)C)[C@@](O)(C(O)CC=C(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-17,22,26H,7,10-11H2,1-6H3/t14?,15-,16?,17?,21-/m1/s1
InChIKeyHNEHIDYNJXOWSW-XOPAFZBNSA-N
MW364.48 g/mol
LogP2.79
Rot. Bonds8

About trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione

trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (PubChem CID 90875361) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Nametrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
PubChem CID90875361
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nametrans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
SMILESCCC(C)C(=O)C1C(=O)[C@@H](CC=C(C)C)[C@@](O)(C(O)CC=C(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-17,22,26H,7,10-11H2,1-6H3/t14?,15-,16?,17?,21-/m1/s1
InChIKeyHNEHIDYNJXOWSW-XOPAFZBNSA-N
XLogP2.79
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)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

4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 11303021
trans-(4R,5S)-4-hydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90978110
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
4-hydroxy-4-(hydroxymethyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90991102
(4R)-3,4-dihydroxy-4-[(1R)-1-hydroxy-4-methylpent-3-enyl]-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 59356152
(2R,4S,6R)-2-hydroxy-4-[(2R)-2-methylbutanoyl]-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 162905227
4,5-dihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexane-1,3-dione
CID 42597221
(4R)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 59356143
2-hydroxy-4-(2-methylbutanoyl)-2-(3-methylbut-2-enyl)-6-(3-methylbutyl)cyclohexane-1,3,5-trione
CID 11996577
(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one
CID 89223653
(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

Frequently Asked Questions

What is the IUPAC name of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The IUPAC name of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione (CID 90875361) is trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione.
What is the SMILES notation for trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The canonical SMILES for trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is CCC(C)C(=O)C1C(=O)[C@@H](CC=C(C)C)[C@@](O)(C(O)CC=C(C)C)C1=O.
What is the InChIKey of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
The InChIKey is HNEHIDYNJXOWSW-XOPAFZBNSA-N. The full InChI is InChI=1S/C21H32O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-17,22,26H,7,10-11H2,1-6H3/t14?,15-,16?,17?,21-/m1/s1.
What are the key properties of trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione?
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione has a molecular weight of 364.48 g/mol, XLogP of 2.79, 8 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-methylpent-3-enyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione is sourced from PubChem (CID 90875361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).