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

C16H18O6S2 — CID 177372144

IUPAC5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSCCCCSCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C16H18O6S2/c17-13-5-11(21-7-15(13)19)9-23-3-1-2-4-24-10-12-6-14(18)16(20)8-22-12/h5-8,19-20H,1-4,9-10H2
InChIKeyXMQAITSDSJECTI-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.95
Rot. Bonds9

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

5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one (PubChem CID 177372144) has the molecular formula C16H18O6S2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one
PubChem CID177372144
Molecular FormulaC16H18O6S2
Molecular Weight370.45 g/mol
Exact Mass370.05
IUPAC Name5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one
SMILESO=c1cc(CSCCCCSCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C16H18O6S2/c17-13-5-11(21-7-15(13)19)9-23-3-1-2-4-24-10-12-6-14(18)16(20)8-22-12/h5-8,19-20H,1-4,9-10H2
InChIKeyXMQAITSDSJECTI-UHFFFAOYSA-N
XLogP2.95
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.95
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-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one (CID 177372144) is 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one is O=c1cc(CSCCCCSCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one?
The InChIKey is XMQAITSDSJECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6S2/c17-13-5-11(21-7-15(13)19)9-23-3-1-2-4-24-10-12-6-14(18)16(20)8-22-12/h5-8,19-20H,1-4,9-10H2.
What are the key properties of 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one?
5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one has a molecular weight of 370.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]butylsulfanylmethyl]pyran-4-one is sourced from PubChem (CID 177372144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).