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Methyl 3-[2,4-dimethoxy-5-(1,3-dithian-2-yl)phenyl]octanoate

HCID 19348574
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCC(CC(=O)OC)c1cc(C2SCCCS2)c(OC)cc1OC
InChIKey
IARPJIVCWWLNLH-UHFFFAOYSA-N
Molecular formula
C21H32O4S2
Average molar mass
412.6 g/mol

Names & identifiers

Preferred name
Methyl 3-[2,4-dimethoxy-5-(1,3-dithian-2-yl)phenyl]octanoate
IUPAC
methyl 3-[5-(1,3-dithian-2-yl)-2,4-dimethoxyphenyl]octanoate

Names & synonyms

SCHEMBL8128781IARPJIVCWWLNLH-UHFFFAOYSA-NMethyl 3-[2,4-dimethoxy-5-(1,3-dithian-2-yl)phenyl]octanoate

Database identifiers

PubChem CID
19348574

Properties

Computed structural properties

XLogP
5.8
Topological polar surface area
95.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
11
Heavy atoms
27
Formal charge
0
Complexity
428

Related reactions

5 records
New reaction record
HRID 1418210 reaction equation
HRID 1418210As productuspto-grants-1999_03
HRID 1418211 reaction equation
HRID 1418211As reactantuspto-grants-1999_03
HRID 1563933 reaction equation
HRID 1563933As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 1637530 reaction equation
HRID 1637530As productuspto-grants-2000_03
HRID 1637531 reaction equation
HRID 1637531As reactantuspto-grants-2000_03

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes