4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one

C14H14O6S2 — CID 14594797

IUPAC4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
SMILESCOc1cc(CSSCc2cc(OC)cc(=O)o2)oc(=O)c1
InChIInChI=1S/C14H14O6S2/c1-17-9-3-11(19-13(15)5-9)7-21-22-8-12-4-10(18-2)6-14(16)20-12/h3-6H,7-8H2,1-2H3
InChIKeyXXNARASXHCGETC-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.69
Rot. Bonds7

About 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one

4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one (PubChem CID 14594797) has the molecular formula C14H14O6S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
PubChem CID14594797
Molecular FormulaC14H14O6S2
Molecular Weight342.39 g/mol
Exact Mass342.02
IUPAC Name4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
SMILESCOc1cc(CSSCc2cc(OC)cc(=O)o2)oc(=O)c1
InChIInChI=1S/C14H14O6S2/c1-17-9-3-11(19-13(15)5-9)7-21-22-8-12-4-10(18-2)6-14(16)20-12/h3-6H,7-8H2,1-2H3
InChIKeyXXNARASXHCGETC-UHFFFAOYSA-N
XLogP2.69
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
CID 14594798
4-Methoxy-6-(2-oxopropylsulfanylmethyl)pyran-2-one
CID 14594799
dimethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594800
dimethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 14594801
Bis(4-hydroxy-6-methyl-2-oxo-3-pyranyl)disulfide
CID 54736377
2-[(4-Methoxy-6-oxopyran-2-yl)methylsulfanyl]acetic acid
CID 14594795
4-Methoxy-6-(sulfanylmethyl)pyran-2-one
CID 14594796
3,3'-Sulfanediylbis(4-methoxy-6-methyl-2H-pyran-2-one)
CID 71415414
6-Methyl-4-(2-methyl-6-oxopyran-4-yl)oxypyran-2-one
CID 86079991
diethyl (E)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 101831659
diethyl (Z)-2-[(4-methoxy-6-oxopyran-2-yl)methylsulfanyl]but-2-enedioate
CID 101831660

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one (CID 14594797) is 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one is COc1cc(CSSCc2cc(OC)cc(=O)o2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one?
The InChIKey is XXNARASXHCGETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S2/c1-17-9-3-11(19-13(15)5-9)7-21-22-8-12-4-10(18-2)6-14(16)20-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one?
4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one has a molecular weight of 342.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one is sourced from PubChem (CID 14594797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).