2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H28O4S — CID 10384923

IUPAC2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(CCC2OCCCO2)Sc2ccccc2)=C(O)C1
InChIInChI=1S/C21H28O4S/c1-21(2)13-16(22)20(17(23)14-21)18(26-15-7-4-3-5-8-15)9-10-19-24-11-6-12-25-19/h3-5,7-8,18-19,22H,6,9-14H2,1-2H3
InChIKeyFZIBFVXNSPNZSQ-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.89
Rot. Bonds6

About 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10384923) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10384923
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(CCC2OCCCO2)Sc2ccccc2)=C(O)C1
InChIInChI=1S/C21H28O4S/c1-21(2)13-16(22)20(17(23)14-21)18(26-15-7-4-3-5-8-15)9-10-19-24-11-6-12-25-19/h3-5,7-8,18-19,22H,6,9-14H2,1-2H3
InChIKeyFZIBFVXNSPNZSQ-UHFFFAOYSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,3-Dioxan-2-yl)ethyl]-3-phenylsulfanylcyclohex-2-en-1-one
CID 134932974
(4aS,5S)-4a-methyl-5-(oxan-2-yloxy)-1-(phenylsulfanylmethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 135050509
3-Hydroxy-5,5-dimethyl-2-[1-(phenylsulfanyl)butyl]-2-cyclohexen-1-one
CID 9972325
3-Hydroxy-5,5-dimethyl-2-(2-methyl-1-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 10063650
4-(2-Hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-phenylsulfanylbutanal
CID 10381222
(4'aR)-4'a,5,5-trimethyl-1'-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10667898
6-[2-(1,3-Dioxan-2-yl)ethyl]-2-phenylsulfanylcyclohex-2-en-1-one
CID 10781835
3-hydroxy-5,5-dimethyl-2-[(1S)-1-phenylsulfanylbutyl]cyclohex-2-en-1-one
CID 93948491
3-hydroxy-5,5-dimethyl-2-[(1R)-1-phenylsulfanylbutyl]cyclohex-2-en-1-one
CID 93948492

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 10384923) is 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(CCC2OCCCO2)Sc2ccccc2)=C(O)C1.
What is the InChIKey of 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FZIBFVXNSPNZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4S/c1-21(2)13-16(22)20(17(23)14-21)18(26-15-7-4-3-5-8-15)9-10-19-24-11-6-12-25-19/h3-5,7-8,18-19,22H,6,9-14H2,1-2H3.
What are the key properties of 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 376.52 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxan-2-yl)-1-phenylsulfanylpropyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10384923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).