(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one

C26H28O2S — CID 136624758

IUPAC(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)=C1O
InChIInChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,27H,1,8-10,13H2,2-3H3/b19-18+/t26-/m1/s1
InChIKeyFWXMHRCIIMNBHH-FRFCEVEYSA-N
MW404.58 g/mol
LogP7.04
Rot. Bonds8

About (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one

(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one (PubChem CID 136624758) has the molecular formula C26H28O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one.

Molecular Properties

Compound Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
PubChem CID136624758
Molecular FormulaC26H28O2S
Molecular Weight404.58 g/mol
Exact Mass404.18
IUPAC Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)=C1O
InChIInChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,27H,1,8-10,13H2,2-3H3/b19-18+/t26-/m1/s1
InChIKeyFWXMHRCIIMNBHH-FRFCEVEYSA-N
XLogP7.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one?
The IUPAC name of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one (CID 136624758) is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one.
What is the SMILES notation for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one?
The canonical SMILES for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)=C1O.
What is the InChIKey of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one?
The InChIKey is FWXMHRCIIMNBHH-FRFCEVEYSA-N. The full InChI is InChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,27H,1,8-10,13H2,2-3H3/b19-18+/t26-/m1/s1.
What are the key properties of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one?
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one has a molecular weight of 404.58 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiophen-2-one is sourced from PubChem (CID 136624758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).