4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione

C20H12O10 — CID 130383900

IUPAC4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione
SMILESO=C1C=C(O)c2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@@H](O)C(=O)C3=O)C1=O
InChIInChI=1S/C20H12O10/c21-6-2-7(22)14-5(1-11(26)19(29)20(14)30)13(6)15-8(23)3-10(25)17-16(15)9(24)4-12(27)18(17)28/h2-4,11,21-26H,1H2/t11-/m1/s1
InChIKeyXQGVQKJYVBRTGJ-LLVKDONJSA-N
MW412.31 g/mol
LogP0.51
Rot. Bonds1

About 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione

4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione (PubChem CID 130383900) has the molecular formula C20H12O10 and a molecular weight of 412.31 g/mol. Its IUPAC name is 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione
PubChem CID130383900
Molecular FormulaC20H12O10
Molecular Weight412.31 g/mol
Exact Mass412.04
IUPAC Name4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione
SMILESO=C1C=C(O)c2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@@H](O)C(=O)C3=O)C1=O
InChIInChI=1S/C20H12O10/c21-6-2-7(22)14-5(1-11(26)19(29)20(14)30)13(6)15-8(23)3-10(25)17-16(15)9(24)4-12(27)18(17)28/h2-4,11,21-26H,1H2/t11-/m1/s1
InChIKeyXQGVQKJYVBRTGJ-LLVKDONJSA-N
XLogP0.51
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.31
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione?
The IUPAC name of 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione (CID 130383900) is 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione.
What is the SMILES notation for 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione?
The canonical SMILES for 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione is O=C1C=C(O)c2c(c(O)cc(O)c2-c2c(O)cc(O)c3c2C[C@@H](O)C(=O)C3=O)C1=O.
What is the InChIKey of 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione?
The InChIKey is XQGVQKJYVBRTGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C20H12O10/c21-6-2-7(22)14-5(1-11(26)19(29)20(14)30)13(6)15-8(23)3-10(25)17-16(15)9(24)4-12(27)18(17)28/h2-4,11,21-26H,1H2/t11-/m1/s1.
What are the key properties of 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione?
4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione has a molecular weight of 412.31 g/mol, XLogP of 0.51, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8-trihydroxy-5-[(7R)-2,4,7-trihydroxy-5,6-dioxo-7,8-dihydronaphthalen-1-yl]naphthalene-1,2-dione is sourced from PubChem (CID 130383900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).