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

C21H30O5 — CID 91024215

IUPACcis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@@]1(O)C(=O)C=CC(C)C
InChIInChI=1S/C21H30O5/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/h7-8,10,13-15,18,26H,9,11H2,1-6H3/t15-,18?,21+/m1/s1
InChIKeyGICDABICYYXQLI-GLMQBPPQSA-N
MW362.47 g/mol
LogP2.85
Rot. Bonds8

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

cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione (PubChem CID 91024215) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Namecis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
PubChem CID91024215
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namecis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@@]1(O)C(=O)C=CC(C)C
InChIInChI=1S/C21H30O5/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/h7-8,10,13-15,18,26H,9,11H2,1-6H3/t15-,18?,21+/m1/s1
InChIKeyGICDABICYYXQLI-GLMQBPPQSA-N
XLogP2.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylhexanoyl)cyclopentane-1,3-dione
CID 90861370
5-(3-methylbutanoyl)-3-(3-methylbut-2-enyl)-3-(3-methylbutyl)cyclopentane-1,2,4-trione
CID 534963
2-hydroxy-2,4-dimethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
CID 54098437
(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
trans-(4R,5S)-4-hydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 91083184
4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
CID 54182354
(4S,5R)-4-hydroxy-3-methyl-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240012
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
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,5S)-4-hydroxy-4-(5-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopentane-1,3-dione
CID 90914701

Frequently Asked Questions

What is the IUPAC name of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione?
The IUPAC name of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione (CID 91024215) is cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione.
What is the SMILES notation for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione?
The canonical SMILES for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione is CC(C)=CC[C@@H]1C(=O)C(C(=O)CC(C)C)C(=O)[C@@]1(O)C(=O)C=CC(C)C.
What is the InChIKey of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione?
The InChIKey is GICDABICYYXQLI-GLMQBPPQSA-N. The full InChI is InChI=1S/C21H30O5/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/h7-8,10,13-15,18,26H,9,11H2,1-6H3/t15-,18?,21+/m1/s1.
What are the key properties of cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione?
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione has a molecular weight of 362.47 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione is sourced from PubChem (CID 91024215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).