[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate

C18H22O6S — CID 70442870

IUPAC[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate
SMILESCOc1cc2ccc(OC(C)(C)S(C)=O)cc2c(OC(C)=O)c1OC
InChIInChI=1S/C18H22O6S/c1-11(19)23-16-14-10-13(24-18(2,3)25(6)20)8-7-12(14)9-15(21-4)17(16)22-5/h7-10H,1-6H3
InChIKeySVJRYBFUYXBUSW-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.28
Rot. Bonds6

About [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate

[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate (PubChem CID 70442870) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate
PubChem CID70442870
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Name[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate
SMILESCOc1cc2ccc(OC(C)(C)S(C)=O)cc2c(OC(C)=O)c1OC
InChIInChI=1S/C18H22O6S/c1-11(19)23-16-14-10-13(24-18(2,3)25(6)20)8-7-12(14)9-15(21-4)17(16)22-5/h7-10H,1-6H3
InChIKeySVJRYBFUYXBUSW-UHFFFAOYSA-N
XLogP3.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate?
The IUPAC name of [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate (CID 70442870) is [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate.
What is the SMILES notation for [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate?
The canonical SMILES for [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate is COc1cc2ccc(OC(C)(C)S(C)=O)cc2c(OC(C)=O)c1OC.
What is the InChIKey of [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate?
The InChIKey is SVJRYBFUYXBUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6S/c1-11(19)23-16-14-10-13(24-18(2,3)25(6)20)8-7-12(14)9-15(21-4)17(16)22-5/h7-10H,1-6H3.
What are the key properties of [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate?
[2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate has a molecular weight of 366.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethoxy-7-(2-methylsulfinylpropan-2-yloxy)naphthalen-1-yl] acetate is sourced from PubChem (CID 70442870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).