5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one

C14H14O6S2 — CID 53356914

IUPAC5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSCCSCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C14H14O6S2/c15-11-3-9(19-5-13(11)17)7-21-1-2-22-8-10-4-12(16)14(18)6-20-10/h3-6,17-18H,1-2,7-8H2
InChIKeyQALNUSYKTXGUFA-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.17
Rot. Bonds7

About 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one

5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one (PubChem CID 53356914) has the molecular formula C14H14O6S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one
PubChem CID53356914
Molecular FormulaC14H14O6S2
Molecular Weight342.39 g/mol
Exact Mass342.02
IUPAC Name5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSCCSCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C14H14O6S2/c15-11-3-9(19-5-13(11)17)7-21-1-2-22-8-10-4-12(16)14(18)6-20-10/h3-6,17-18H,1-2,7-8H2
InChIKeyQALNUSYKTXGUFA-UHFFFAOYSA-N
XLogP2.17
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one (CID 53356914) is 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one is O=c1cc(CSCCSCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one?
The InChIKey is QALNUSYKTXGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O6S2/c15-11-3-9(19-5-13(11)17)7-21-1-2-22-8-10-4-12(16)14(18)6-20-10/h3-6,17-18H,1-2,7-8H2.
What are the key properties of 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one?
5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one has a molecular weight of 342.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]ethylsulfanylmethyl]pyran-4-one is sourced from PubChem (CID 53356914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).