4,5-dihydroxycyclohepta[c]furan-1,3,6-trione

C9H4O6 — CID 54737562

IUPAC4,5-dihydroxycyclohepta[c]furan-1,3,6-trione
SMILESO=C1OC(=O)c2c1ccc(=O)c(O)c2O
InChIInChI=1S/C9H4O6/c10-4-2-1-3-5(7(12)6(4)11)9(14)15-8(3)13/h1-2H,(H2,10,11,12)
InChIKeyOSZJNFAETMARAP-UHFFFAOYSA-N
MW208.12 g/mol
LogP-0.23
Rot. Bonds

About 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione

4,5-dihydroxycyclohepta[c]furan-1,3,6-trione (PubChem CID 54737562) has the molecular formula C9H4O6 and a molecular weight of 208.12 g/mol. Its IUPAC name is 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione.

Molecular Properties

Compound Name4,5-dihydroxycyclohepta[c]furan-1,3,6-trione
PubChem CID54737562
Molecular FormulaC9H4O6
Molecular Weight208.12 g/mol
Exact Mass208.00
IUPAC Name4,5-dihydroxycyclohepta[c]furan-1,3,6-trione
SMILESO=C1OC(=O)c2c1ccc(=O)c(O)c2O
InChIInChI=1S/C9H4O6/c10-4-2-1-3-5(7(12)6(4)11)9(14)15-8(3)13/h1-2H,(H2,10,11,12)
InChIKeyOSZJNFAETMARAP-UHFFFAOYSA-N
XLogP-0.23
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione?
The IUPAC name of 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione (CID 54737562) is 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione.
What is the SMILES notation for 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione?
The canonical SMILES for 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione is O=C1OC(=O)c2c1ccc(=O)c(O)c2O.
What is the InChIKey of 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione?
The InChIKey is OSZJNFAETMARAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O6/c10-4-2-1-3-5(7(12)6(4)11)9(14)15-8(3)13/h1-2H,(H2,10,11,12).
What are the key properties of 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione?
4,5-dihydroxycyclohepta[c]furan-1,3,6-trione has a molecular weight of 208.12 g/mol, XLogP of -0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxycyclohepta[c]furan-1,3,6-trione is sourced from PubChem (CID 54737562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).