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

C27H28O3S — CID 71469217

IUPAC(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1
InChIKeyXJQYCNCLMDVHPJ-ALSKQQAQSA-N
MW432.59 g/mol
LogP5.99
Rot. Bonds9

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

(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione (PubChem CID 71469217) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione
PubChem CID71469217
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione
SMILESC=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1
InChIKeyXJQYCNCLMDVHPJ-ALSKQQAQSA-N
XLogP5.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione (CID 71469217) is (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione is C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione?
The InChIKey is XJQYCNCLMDVHPJ-ALSKQQAQSA-N. The full InChI is InChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1.
What are the key properties of (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione?
(5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione has a molecular weight of 432.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-3-[5-(4-phenylphenyl)pentanoyl]thiolane-2,4-dione is sourced from PubChem (CID 71469217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).