2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid

C17H22O6S — CID 67912851

IUPAC2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid
SMILESC=CCc1ccc(OCC2COC(CSCC(=O)O)O2)c(OC)c1
InChIInChI=1S/C17H22O6S/c1-3-4-12-5-6-14(15(7-12)20-2)21-8-13-9-22-17(23-13)11-24-10-16(18)19/h3,5-7,13,17H,1,4,8-11H2,2H3,(H,18,19)
InChIKeyFGBHSTARARXKOK-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.36
Rot. Bonds10

About 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid

2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid (PubChem CID 67912851) has the molecular formula C17H22O6S and a molecular weight of 354.42 g/mol. Its IUPAC name is 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid
PubChem CID67912851
Molecular FormulaC17H22O6S
Molecular Weight354.42 g/mol
Exact Mass354.11
IUPAC Name2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid
SMILESC=CCc1ccc(OCC2COC(CSCC(=O)O)O2)c(OC)c1
InChIInChI=1S/C17H22O6S/c1-3-4-12-5-6-14(15(7-12)20-2)21-8-13-9-22-17(23-13)11-24-10-16(18)19/h3,5-7,13,17H,1,4,8-11H2,2H3,(H,18,19)
InChIKeyFGBHSTARARXKOK-UHFFFAOYSA-N
XLogP2.36
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 5252418
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
2-[[4-[(4-ethenylphenyl)methoxymethyl]-2-methoxyphenoxy]methyl]oxirane
CID 164766765
2-[[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 119198611
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
(2R,6R)-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888280
2-[2-(carboxymethoxy)-4-prop-2-enylphenoxy]acetic acid
CID 67378095
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178
2-methoxy-1-prop-2-enoxy-4-prop-2-enylbenzene;2-methoxy-4-prop-2-enylphenol
CID 160676628
5-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]oxolane-2-carboxylic acid
CID 107742364
(2S,6S)-4-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2,6-dimethylmorpholine
CID 2184926

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid (CID 67912851) is 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid is C=CCc1ccc(OCC2COC(CSCC(=O)O)O2)c(OC)c1.
What is the InChIKey of 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid?
The InChIKey is FGBHSTARARXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6S/c1-3-4-12-5-6-14(15(7-12)20-2)21-8-13-9-22-17(23-13)11-24-10-16(18)19/h3,5-7,13,17H,1,4,8-11H2,2H3,(H,18,19).
What are the key properties of 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid?
2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid has a molecular weight of 354.42 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,3-dioxolan-2-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 67912851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).