bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate

C9H8O8 — CID 20695348

IUPACbis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
SMILESO=C(OCO)c1cc(C(=O)OCO)oc(=O)c1
InChIInChI=1S/C9H8O8/c10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5/h1-2,10-11H,3-4H2
InChIKeyIWHRMVCPPVRTDG-UHFFFAOYSA-N
MW244.15 g/mol
LogP-1.15
Rot. Bonds4

About bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate

bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate (PubChem CID 20695348) has the molecular formula C9H8O8 and a molecular weight of 244.15 g/mol. Its IUPAC name is bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate.

Molecular Properties

Compound Namebis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
PubChem CID20695348
Molecular FormulaC9H8O8
Molecular Weight244.15 g/mol
Exact Mass244.02
IUPAC Namebis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate
SMILESO=C(OCO)c1cc(C(=O)OCO)oc(=O)c1
InChIInChI=1S/C9H8O8/c10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5/h1-2,10-11H,3-4H2
InChIKeyIWHRMVCPPVRTDG-UHFFFAOYSA-N
XLogP-1.15
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.15
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2H-pyran-4,6-dicarboxylate
CID 25203591
4-Carboxy-2-hydroxymuconate semialdehyde hemiacetal
CID 440647
2-hydroxy-4-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102514948
Iso-arabidopyl alcohol
CID 102515144
2-hydroxy-3-[(1E)-3-oxoprop-1-en-1-yl]-2H-pyran-6-carboxylate
CID 102515433
2-hydroxy-4-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
CID 102514949
5-[(E)-3-hydroxyprop-1-enyl]-6-oxopyran-2-carboxylic acid
CID 102515145
2-hydroxy-3-[(E)-3-oxoprop-1-enyl]-2H-pyran-6-carboxylic acid
CID 102515434
Dimethyl 2-oxo-2H-pyran-4,6-dicarboxylate
CID 18325647
Bis(2-hydroxyethyl) 6-oxopyran-2,4-dicarboxylate
CID 20695347
Propanoyloxymethyl 4-(1-hydroperoxyethyl)-6-oxopyran-2-carboxylate
CID 20695351
Bis(2-hydroxypropyl) 6-oxopyran-2,4-dicarboxylate
CID 69990411

Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate?
The IUPAC name of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate (CID 20695348) is bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate.
What is the SMILES notation for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate?
The canonical SMILES for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate is O=C(OCO)c1cc(C(=O)OCO)oc(=O)c1.
What is the InChIKey of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate?
The InChIKey is IWHRMVCPPVRTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O8/c10-3-15-8(13)5-1-6(9(14)16-4-11)17-7(12)2-5/h1-2,10-11H,3-4H2.
What are the key properties of bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate?
bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate has a molecular weight of 244.15 g/mol, XLogP of -1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethyl) 6-oxopyran-2,4-dicarboxylate is sourced from PubChem (CID 20695348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).