(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate

C15H8O8 — CID 87812315

IUPAC(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(O)c(O)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O8/c16-9-5-3-1-2-4-6(5)10(17)8-7(9)11(18)12(19)13(20)14(8)23-15(21)22/h1-4,18-20H,(H,21,22)
InChIKeyUUZMWJAGWPQPHQ-UHFFFAOYSA-N
MW316.22 g/mol
LogP1.64
Rot. Bonds1

About (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate

(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate (PubChem CID 87812315) has the molecular formula C15H8O8 and a molecular weight of 316.22 g/mol. Its IUPAC name is (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate
PubChem CID87812315
Molecular FormulaC15H8O8
Molecular Weight316.22 g/mol
Exact Mass316.02
IUPAC Name(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate
SMILESO=C(O)Oc1c(O)c(O)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H8O8/c16-9-5-3-1-2-4-6(5)10(17)8-7(9)11(18)12(19)13(20)14(8)23-15(21)22/h1-4,18-20H,(H,21,22)
InChIKeyUUZMWJAGWPQPHQ-UHFFFAOYSA-N
XLogP1.64
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate?
The IUPAC name of (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate (CID 87812315) is (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate.
What is the SMILES notation for (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate?
The canonical SMILES for (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate is O=C(O)Oc1c(O)c(O)c(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate?
The InChIKey is UUZMWJAGWPQPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O8/c16-9-5-3-1-2-4-6(5)10(17)8-7(9)11(18)12(19)13(20)14(8)23-15(21)22/h1-4,18-20H,(H,21,22).
What are the key properties of (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate?
(2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate has a molecular weight of 316.22 g/mol, XLogP of 1.64, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trihydroxy-9,10-dioxoanthracen-1-yl) hydrogen carbonate is sourced from PubChem (CID 87812315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).