3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

C20H30O5 — CID 11602740

IUPAC3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1(O)C(O)/C=C/C(C)C
InChIInChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,10,12-15,21,24-25H,9H2,1-6H3/b10-8+
InChIKeyMIIAJPYVEUEFMB-CSKARUKUSA-N
MW350.46 g/mol
LogP2.88
Rot. Bonds7

About 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one

3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (PubChem CID 11602740) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
PubChem CID11602740
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one
SMILESCC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1(O)C(O)/C=C/C(C)C
InChIInChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,10,12-15,21,24-25H,9H2,1-6H3/b10-8+
InChIKeyMIIAJPYVEUEFMB-CSKARUKUSA-N
XLogP2.88
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one (CID 11602740) is 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)C1(O)C(O)/C=C/C(C)C.
What is the InChIKey of 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
The InChIKey is MIIAJPYVEUEFMB-CSKARUKUSA-N. The full InChI is InChI=1S/C20H30O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h7-8,10,12-15,21,24-25H,9H2,1-6H3/b10-8+.
What are the key properties of 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one?
3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[(E)-1-hydroxy-4-methylpent-2-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11602740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).