8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione

C27H32O4SSe — CID 10346934

IUPAC8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione
SMILESCc1ccc(S(=O)(=O)CC2CC3(CC2C[Se]c2ccccc2)C(=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H32O4SSe/c1-19-9-11-22(12-10-19)32(30,31)17-20-13-27(24(28)15-26(2,3)16-25(27)29)14-21(20)18-33-23-7-5-4-6-8-23/h4-12,20-21H,13-18H2,1-3H3
InChIKeySCDDGYKKSJNCFT-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.19
Rot. Bonds6

About 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione

8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione (PubChem CID 10346934) has the molecular formula C27H32O4SSe and a molecular weight of 531.58 g/mol. Its IUPAC name is 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione.

Molecular Properties

Compound Name8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione
PubChem CID10346934
Molecular FormulaC27H32O4SSe
Molecular Weight531.58 g/mol
Exact Mass532.12
IUPAC Name8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione
SMILESCc1ccc(S(=O)(=O)CC2CC3(CC2C[Se]c2ccccc2)C(=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C27H32O4SSe/c1-19-9-11-22(12-10-19)32(30,31)17-20-13-27(24(28)15-26(2,3)16-25(27)29)14-21(20)18-33-23-7-5-4-6-8-23/h4-12,20-21H,13-18H2,1-3H3
InChIKeySCDDGYKKSJNCFT-UHFFFAOYSA-N
XLogP4.19
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[[(1R,2S)-2-(phenylselanylmethyl)cyclopentyl]methylsulfonyl]benzene
CID 10341336
(2S,3R)-3-(benzenesulfonylmethyl)-8,8-dimethyl-2-(phenylsulfanylmethyl)spiro[4.5]decane-6,10-dione
CID 10457447
dimethyl 3-[(4-methylphenyl)sulfonylmethyl]-4-[phenyl(phenylselanyl)methyl]cyclopentane-1,1-dicarboxylate
CID 101221914
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
CID 10106376
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 10359033
(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 11087103

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione?
The IUPAC name of 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione (CID 10346934) is 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione.
What is the SMILES notation for 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione?
The canonical SMILES for 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione is Cc1ccc(S(=O)(=O)CC2CC3(CC2C[Se]c2ccccc2)C(=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione?
The InChIKey is SCDDGYKKSJNCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4SSe/c1-19-9-11-22(12-10-19)32(30,31)17-20-13-27(24(28)15-26(2,3)16-25(27)29)14-21(20)18-33-23-7-5-4-6-8-23/h4-12,20-21H,13-18H2,1-3H3.
What are the key properties of 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione?
8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione has a molecular weight of 531.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]-3-(phenylselanylmethyl)spiro[4.5]decane-6,10-dione is sourced from PubChem (CID 10346934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).