2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione

C18H22O4S — CID 102573435

IUPAC2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2)C(=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-16(19)15(17(20)22-18)13-10-6-7-11-14(13)23-12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyQZFCICRENLDLRF-KBPBESRZSA-N
MW334.44 g/mol
LogP3.79
Rot. Bonds3

About 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione (PubChem CID 102573435) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
PubChem CID102573435
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Name2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2)C(=O)O1
InChIInChI=1S/C18H22O4S/c1-18(2)21-16(19)15(17(20)22-18)13-10-6-7-11-14(13)23-12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyQZFCICRENLDLRF-KBPBESRZSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R,2S)-2-(2-fluorophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573440
diethyl (2R,5S)-2,5-diphenyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15177784
2,2-Dimethyl-5-[2-(2-methylsulfanylphenyl)propan-2-yl]-1,3-dioxane-4,6-dione
CID 25212924
2-(Phenylthio)cyclohexanemalonic acid
CID 129810222
Ethyl 2-oxo-1-(phenylsulfanylmethyl)cyclohexane-1-carboxylate
CID 134858088
Methyl 2-oxo-3-phenylsulfanylcyclohexane-1-carboxylate
CID 326672
Methyl 3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 3668483
Ethyl 1-ethyl-2-oxo-3-(phenylsulfanyl)cyclohexane-1-carboxylate
CID 13162942
2,2-Dimethyl-5-(1-phenylsulfanylpropyl)-1,3-dioxane-4,6-dione
CID 14245804
2,2-Dimethyl-5-(1-phenylsulfanylbutyl)-1,3-dioxane-4,6-dione
CID 14245805
2,2-Dimethyl-5-(1-phenylsulfanylheptyl)-1,3-dioxane-4,6-dione
CID 14245807
(17R)-3,3,17-trimethyl-13,13-bis(phenylsulfanyl)-1,5,15-trioxaspiro[5.12]octadecan-14-one
CID 21628097

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione (CID 102573435) is 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C([C@H]2CCCC[C@@H]2Sc2ccccc2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione?
The InChIKey is QZFCICRENLDLRF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22O4S/c1-18(2)21-16(19)15(17(20)22-18)13-10-6-7-11-14(13)23-12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione has a molecular weight of 334.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(1R,2S)-2-phenylsulfanylcyclohexyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102573435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).