(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

C21H32O5 — CID 66809583

IUPAC(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
SMILESCC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@]1(O)CCC=C(C)CO
InChIInChI=1S/C21H32O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h7-8,14,16,22,25-26H,6,9-12H2,1-5H3/t16-,21-/m0/s1
InChIKeyCTXOFKLPQCPEAP-KKSFZXQISA-N
MW364.48 g/mol
LogP3.42
Rot. Bonds9

About (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

(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 (PubChem CID 66809583) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66809583
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(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
SMILESCC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@]1(O)CCC=C(C)CO
InChIInChI=1S/C21H32O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h7-8,14,16,22,25-26H,6,9-12H2,1-5H3/t16-,21-/m0/s1
InChIKeyCTXOFKLPQCPEAP-KKSFZXQISA-N
XLogP3.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(4R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
CID 11451307
(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,5R)-3,5-dihydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 101306745
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 51397980
(4S)-3-hydroxy-2-(3-methylbutanoyl)-4-(3-methylbut-2-enyl)cyclopent-2-en-1-one
CID 126495370
(4R)-3,4-dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
CID 11348617
(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
CID 156665828
CID 156665828
(1R,5R,7R,8R)-4-hydroxy-8-[(E)-5-hydroxy-4-methylpent-3-enyl]-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162818048
5,6-dihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione
CID 131750969
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CC[C@H]1C(=O)C(C(=O)CC(C)C)=C(O)[C@]1(O)CCC=C(C)CO.
What is the InChIKey of (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?
The InChIKey is CTXOFKLPQCPEAP-KKSFZXQISA-N. The full InChI is InChI=1S/C21H32O5/c1-13(2)8-9-16-19(24)18(17(23)11-14(3)4)20(25)21(16,26)10-6-7-15(5)12-22/h7-8,14,16,22,25-26H,6,9-12H2,1-5H3/t16-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.48 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66809583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).