(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione

C27H24O2S — CID 72793224

IUPAC(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione
SMILESCc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)C23C(=O)Sc2ccccc23)cc1
InChIInChI=1S/C27H24O2S/c1-17-7-11-19(12-8-17)23-15-21(28)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)30-26(27)29/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyQYUPVBBGHHPKRP-DNQXCXABSA-N
MW412.55 g/mol
LogP6.10
Rot. Bonds2

About (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione

(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione (PubChem CID 72793224) has the molecular formula C27H24O2S and a molecular weight of 412.55 g/mol. Its IUPAC name is (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione
PubChem CID72793224
Molecular FormulaC27H24O2S
Molecular Weight412.55 g/mol
Exact Mass412.15
IUPAC Name(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione
SMILESCc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)C23C(=O)Sc2ccccc23)cc1
InChIInChI=1S/C27H24O2S/c1-17-7-11-19(12-8-17)23-15-21(28)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)30-26(27)29/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m1/s1
InChIKeyQYUPVBBGHHPKRP-DNQXCXABSA-N
XLogP6.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione (CID 72793224) is (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione is Cc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)C23C(=O)Sc2ccccc23)cc1.
What is the InChIKey of (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione?
The InChIKey is QYUPVBBGHHPKRP-DNQXCXABSA-N. The full InChI is InChI=1S/C27H24O2S/c1-17-7-11-19(12-8-17)23-15-21(28)16-24(20-13-9-18(2)10-14-20)27(23)22-5-3-4-6-25(22)30-26(27)29/h3-14,23-24H,15-16H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione?
(3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione has a molecular weight of 412.55 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'R)-3',5'-bis(4-methylphenyl)spiro[1-benzothiophene-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 72793224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).