(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one

C28H30O3S — CID 155526529

IUPAC(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O
InChIInChI=1S/C28H30O3S/c1-4-20(2)19-28(3)26(30)25(27(31)32-28)24(29)14-10-5-7-11-21-15-17-23(18-16-21)22-12-8-6-9-13-22/h4,6,8-9,12-13,15-19,30H,1,5,7,10-11,14H2,2-3H3/b20-19+/t28-/m1/s1
InChIKeyJFMPMCPHPGDCGL-ZVBLBKCWSA-N
MW446.61 g/mol
LogP7.00
Rot. Bonds10

About (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one

(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one (PubChem CID 155526529) has the molecular formula C28H30O3S and a molecular weight of 446.61 g/mol. Its IUPAC name is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one.

Molecular Properties

Compound Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
PubChem CID155526529
Molecular FormulaC28H30O3S
Molecular Weight446.61 g/mol
Exact Mass446.19
IUPAC Name(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O
InChIInChI=1S/C28H30O3S/c1-4-20(2)19-28(3)26(30)25(27(31)32-28)24(29)14-10-5-7-11-21-15-17-23(18-16-21)22-12-8-6-9-13-22/h4,6,8-9,12-13,15-19,30H,1,5,7,10-11,14H2,2-3H3/b20-19+/t28-/m1/s1
InChIKeyJFMPMCPHPGDCGL-ZVBLBKCWSA-N
XLogP7.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one?
The IUPAC name of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one (CID 155526529) is (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one.
What is the SMILES notation for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one?
The canonical SMILES for (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one is C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCCc2ccc(-c3ccccc3)cc2)=C1O.
What is the InChIKey of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one?
The InChIKey is JFMPMCPHPGDCGL-ZVBLBKCWSA-N. The full InChI is InChI=1S/C28H30O3S/c1-4-20(2)19-28(3)26(30)25(27(31)32-28)24(29)14-10-5-7-11-21-15-17-23(18-16-21)22-12-8-6-9-13-22/h4,6,8-9,12-13,15-19,30H,1,5,7,10-11,14H2,2-3H3/b20-19+/t28-/m1/s1.
What are the key properties of (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one?
(5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one has a molecular weight of 446.61 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-[6-(4-phenylphenyl)hexanoyl]thiophen-2-one is sourced from PubChem (CID 155526529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).