2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid

C17H24O6S — CID 143376932

IUPAC2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C2(CSCC(=O)O)OCC(C)(C)CO2)cc1OC
InChIInChI=1S/C17H24O6S/c1-16(2)9-22-17(23-10-16,11-24-8-15(18)19)12-5-6-13(20-3)14(7-12)21-4/h5-7H,8-11H2,1-4H3,(H,18,19)
InChIKeyVCFXTETTZVQDTI-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.75
Rot. Bonds7

About 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid

2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid (PubChem CID 143376932) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
PubChem CID143376932
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid
SMILESCOc1ccc(C2(CSCC(=O)O)OCC(C)(C)CO2)cc1OC
InChIInChI=1S/C17H24O6S/c1-16(2)9-22-17(23-10-16,11-24-8-15(18)19)12-5-6-13(20-3)14(7-12)21-4/h5-7H,8-11H2,1-4H3,(H,18,19)
InChIKeyVCFXTETTZVQDTI-UHFFFAOYSA-N
XLogP2.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid (CID 143376932) is 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid is COc1ccc(C2(CSCC(=O)O)OCC(C)(C)CO2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
The InChIKey is VCFXTETTZVQDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6S/c1-16(2)9-22-17(23-10-16,11-24-8-15(18)19)12-5-6-13(20-3)14(7-12)21-4/h5-7H,8-11H2,1-4H3,(H,18,19).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid?
2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid has a molecular weight of 356.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,3-dioxan-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 143376932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).