(5-methoxycarbonylfuran-2-yl)methanetriolate

C7H5O6-3 — CID 59286378

IUPAC(5-methoxycarbonylfuran-2-yl)methanetriolate
SMILESCOC(=O)c1ccc(C([O-])([O-])[O-])o1
InChIInChI=1S/C7H5O6/c1-12-6(8)4-2-3-5(13-4)7(9,10)11/h2-3H,1H3/q-3
InChIKeyUBNAOQNSFDDLNC-UHFFFAOYSA-N
MW185.11 g/mol
LogP-2.74
Rot. Bonds2

About (5-methoxycarbonylfuran-2-yl)methanetriolate

(5-methoxycarbonylfuran-2-yl)methanetriolate (PubChem CID 59286378) has the molecular formula C7H5O6-3 and a molecular weight of 185.11 g/mol. Its IUPAC name is (5-methoxycarbonylfuran-2-yl)methanetriolate.

Molecular Properties

Compound Name(5-methoxycarbonylfuran-2-yl)methanetriolate
PubChem CID59286378
Molecular FormulaC7H5O6-3
Molecular Weight185.11 g/mol
Exact Mass185.01
IUPAC Name(5-methoxycarbonylfuran-2-yl)methanetriolate
SMILESCOC(=O)c1ccc(C([O-])([O-])[O-])o1
InChIInChI=1S/C7H5O6/c1-12-6(8)4-2-3-5(13-4)7(9,10)11/h2-3H,1H3/q-3
InChIKeyUBNAOQNSFDDLNC-UHFFFAOYSA-N
XLogP-2.74
TPSA108.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
methyl 5-[1-hydroxy-1-(4-hydroxyphenyl)ethyl]furan-2-carboxylate
CID 106946359
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
CID 106945818
methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
CID 106946442
sodium 5-methoxycarbonylfuran-2-sulfonate
CID 87385701
methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
CID 106946444
methyl 5-methylsulfinylfuran-2-carboxylate
CID 163367642
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[(E)-1,1-difluoro-4-phenylbut-3-enyl]furan-2-carboxylate
CID 162405883
methyl 5-(3-methoxy-3-methylbutanoyl)furan-2-carboxylate
CID 106946556

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylfuran-2-yl)methanetriolate?
The IUPAC name of (5-methoxycarbonylfuran-2-yl)methanetriolate (CID 59286378) is (5-methoxycarbonylfuran-2-yl)methanetriolate.
What is the SMILES notation for (5-methoxycarbonylfuran-2-yl)methanetriolate?
The canonical SMILES for (5-methoxycarbonylfuran-2-yl)methanetriolate is COC(=O)c1ccc(C([O-])([O-])[O-])o1.
What is the InChIKey of (5-methoxycarbonylfuran-2-yl)methanetriolate?
The InChIKey is UBNAOQNSFDDLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5O6/c1-12-6(8)4-2-3-5(13-4)7(9,10)11/h2-3H,1H3/q-3.
What are the key properties of (5-methoxycarbonylfuran-2-yl)methanetriolate?
(5-methoxycarbonylfuran-2-yl)methanetriolate has a molecular weight of 185.11 g/mol, XLogP of -2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylfuran-2-yl)methanetriolate is sourced from PubChem (CID 59286378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).