About (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
(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 (PubChem CID 59356143) has the molecular formula C20H30O5
and a molecular weight of 350.46 g/mol. Its IUPAC name is (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.
Molecular Properties
| Compound Name | (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 |
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| PubChem CID | 59356143 |
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| Molecular Formula | C20H30O5 |
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| Molecular Weight | 350.46 g/mol |
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| Exact Mass | 350.21 |
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| IUPAC Name | (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 |
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| SMILES | CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)[C@]1(O)[C@@H](O)CC=C(C)C |
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| InChI | 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/h7-8,13-15,21,24-25H,9-10H2,1-6H3/t14?,15-,20+/m0/s1 |
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| InChIKey | WMSBHBRJKIDJQH-VSUHRXMYSA-N |
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| XLogP | 3.03 |
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| TPSA | 94.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 350.46 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC1C(=O)C(C(=O)C(C)C)=C(O)[C@]1(O)[C@@H](O)CC=C(C)C.
What is the InChIKey of (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?
The InChIKey is WMSBHBRJKIDJQH-VSUHRXMYSA-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/h7-8,13-15,21,24-25H,9-10H2,1-6H3/t14?,15-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59356143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).