3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid

C19H22O6S — CID 168836459

IUPAC3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid
SMILESCC(C)(CSC(COO)CC(=O)O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O6S/c1-19(2,12-26-16(11-24-23)10-17(20)21)18(22)25-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16,23H,10-12H2,1-2H3,(H,20,21)
InChIKeyDXPBYXYJHLJBDT-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.84
Rot. Bonds9

About 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid

3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid (PubChem CID 168836459) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid
PubChem CID168836459
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid
SMILESCC(C)(CSC(COO)CC(=O)O)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C19H22O6S/c1-19(2,12-26-16(11-24-23)10-17(20)21)18(22)25-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16,23H,10-12H2,1-2H3,(H,20,21)
InChIKeyDXPBYXYJHLJBDT-UHFFFAOYSA-N
XLogP3.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 2,2-dimethyl-3-(2-phosphonooxyethylsulfanyl)propanoate
CID 166506026
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
dinaphthalen-2-yl (2S)-2-hydroxybutanedioate
CID 101049041
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
(3,4-dihydroxyphenyl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate
CID 158346273

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid (CID 168836459) is 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid is CC(C)(CSC(COO)CC(=O)O)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid?
The InChIKey is DXPBYXYJHLJBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S/c1-19(2,12-26-16(11-24-23)10-17(20)21)18(22)25-15-8-7-13-5-3-4-6-14(13)9-15/h3-9,16,23H,10-12H2,1-2H3,(H,20,21).
What are the key properties of 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid?
3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid has a molecular weight of 378.45 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid is sourced from PubChem (CID 168836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).