(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one

C15H20O3 — CID 6478030

IUPAC(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESC=C(C)C(=O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H20O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b10-7+/t12-,14+/m1/s1
InChIKeyTZSBAFUMFLJLRE-UNZKQPITSA-N
MW248.32 g/mol
LogP2.36
Rot. Bonds5

About (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one

(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one (PubChem CID 6478030) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
PubChem CID6478030
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one
SMILESC=C(C)C(=O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O
InChIInChI=1S/C15H20O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b10-7+/t12-,14+/m1/s1
InChIKeyTZSBAFUMFLJLRE-UNZKQPITSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one (CID 6478030) is (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one is C=C(C)C(=O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
The InChIKey is TZSBAFUMFLJLRE-UNZKQPITSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12,14,17H,1,5-6H2,2-4H3/b10-7+/t12-,14+/m1/s1.
What are the key properties of (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one?
(4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-4-hydroxy-2-methylcyclopent-2-en-1-one is sourced from PubChem (CID 6478030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).