(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

C21H30O4 — CID 46240015

IUPAC(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)C(C)C)C(=O)[C@H]1CC=C(C)C
InChIInChI=1S/C21H30O4/c1-12(2)8-10-16-20(24)18(19(23)14(5)6)15(7)21(16,25)17(22)11-9-13(3)4/h8-9,14,16,25H,10-11H2,1-7H3/t16-,21-/m1/s1
InChIKeyCCAKFWQQTNHFCG-IIBYNOLFSA-N
MW346.47 g/mol
LogP3.74
Rot. Bonds7

About (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (PubChem CID 46240015) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
PubChem CID46240015
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)C(C)C)C(=O)[C@H]1CC=C(C)C
InChIInChI=1S/C21H30O4/c1-12(2)8-10-16-20(24)18(19(23)14(5)6)15(7)21(16,25)17(22)11-9-13(3)4/h8-9,14,16,25H,10-11H2,1-7H3/t16-,21-/m1/s1
InChIKeyCCAKFWQQTNHFCG-IIBYNOLFSA-N
XLogP3.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 46240111
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(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
(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
(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
(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
(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
(4S,5R)-3,4-dihydroxy-4-(5-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 66809583
(8S)-5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-8H-chromen-7-one
CID 162874522
4-hydroxy-4-(hydroxymethyl)-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopentane-1,3-dione
CID 90991102
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 68579151
cis-(4S,5S)-4-hydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-2-enoyl)cyclopentane-1,3-dione
CID 91024215

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (CID 46240015) is (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is CC(C)=CCC(=O)[C@@]1(O)C(C)=C(C(=O)C(C)C)C(=O)[C@H]1CC=C(C)C.
What is the InChIKey of (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The InChIKey is CCAKFWQQTNHFCG-IIBYNOLFSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(2)8-10-16-20(24)18(19(23)14(5)6)15(7)21(16,25)17(22)11-9-13(3)4/h8-9,14,16,25H,10-11H2,1-7H3/t16-,21-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-3-methyl-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 46240015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).