(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione

C26H28O2S — CID 71468989

IUPAC(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)C1=O
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/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1
InChIKeyTWMGOUPVJCORNJ-VBJKEIQOSA-N
MW404.58 g/mol
LogP6.42
Rot. Bonds8

About (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione

(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione (PubChem CID 71468989) has the molecular formula C26H28O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione
PubChem CID71468989
Molecular FormulaC26H28O2S
Molecular Weight404.58 g/mol
Exact Mass404.18
IUPAC Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)C1=O
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/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1
InChIKeyTWMGOUPVJCORNJ-VBJKEIQOSA-N
XLogP6.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione (CID 71468989) is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione is C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione?
The InChIKey is TWMGOUPVJCORNJ-VBJKEIQOSA-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/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione?
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione has a molecular weight of 404.58 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[4-(4-phenylphenyl)butyl]thiolane-2,4-dione is sourced from PubChem (CID 71468989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).