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

C14H14O6S — CID 14594798

IUPAC4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
SMILESCOc1cc(CSCc2cc(OC)cc(=O)o2)oc(=O)c1
InChIInChI=1S/C14H14O6S/c1-17-9-3-11(19-13(15)5-9)7-21-8-12-4-10(18-2)6-14(16)20-12/h3-6H,7-8H2,1-2H3
InChIKeySIBFZPVAGDMORO-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.04
Rot. Bonds6

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

4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one (PubChem CID 14594798) has the molecular formula C14H14O6S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
PubChem CID14594798
Molecular FormulaC14H14O6S
Molecular Weight310.33 g/mol
Exact Mass310.05
IUPAC Name4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one
SMILESCOc1cc(CSCc2cc(OC)cc(=O)o2)oc(=O)c1
InChIInChI=1S/C14H14O6S/c1-17-9-3-11(19-13(15)5-9)7-21-8-12-4-10(18-2)6-14(16)20-12/h3-6H,7-8H2,1-2H3
InChIKeySIBFZPVAGDMORO-UHFFFAOYSA-N
XLogP2.04
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-Methylsulfanylpenta-1,2,3-trienyl)pyran-2-one
CID 101415107
4-Methoxy-6-[[(4-methoxy-6-oxopyran-2-yl)methyldisulfanyl]methyl]pyran-2-one
CID 14594797
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
4-Hydroxy-6-methyl-3-(2-methylsulfanylethylsulfanyl)pyran-2-one
CID 54727915
3-Ethylthio-4-hydroxy-6-methyl-2-pyrone
CID 54731453
3-Isopropylthio-4-hydroxy-6-methyl-2-pyrone
CID 54737969
3-Allylthio-4-hydroxy-6-methyl-2-pyrone
CID 54738346
(2-acetylsulfanyl-2H-pyran-4-yl) acetate
CID 88001239
methyl (Z)-4-ethylsulfanyl-3-methoxybut-2-enoate
CID 10702857
6-Methyl-4-prop-2-enylsulfanylpyran-2-one
CID 12120943

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one (CID 14594798) is 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one is COc1cc(CSCc2cc(OC)cc(=O)o2)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one?
The InChIKey is SIBFZPVAGDMORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S/c1-17-9-3-11(19-13(15)5-9)7-21-8-12-4-10(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)methylsulfanylmethyl]pyran-2-one?
4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one has a molecular weight of 310.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(4-methoxy-6-oxopyran-2-yl)methylsulfanylmethyl]pyran-2-one is sourced from PubChem (CID 14594798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).