4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione

C20H10O7 — CID 632371

IUPAC4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2cccc(O)c2C(O)=C1C1=CC(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C20H10O7/c21-11-5-1-3-8-13(23)7-10(17(24)14(8)11)16-19(26)15-9(18(25)20(16)27)4-2-6-12(15)22/h1-7,21-22,26H
InChIKeyFHTFLOTXXNWRGB-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.14
Rot. Bonds1

About 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione

4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione (PubChem CID 632371) has the molecular formula C20H10O7 and a molecular weight of 362.29 g/mol. Its IUPAC name is 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
PubChem CID632371
Molecular FormulaC20H10O7
Molecular Weight362.29 g/mol
Exact Mass362.04
IUPAC Name4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione
SMILESO=C1C(=O)c2cccc(O)c2C(O)=C1C1=CC(=O)c2cccc(O)c2C1=O
InChIInChI=1S/C20H10O7/c21-11-5-1-3-8-13(23)7-10(17(24)14(8)11)16-19(26)15-9(18(25)20(16)27)4-2-6-12(15)22/h1-7,21-22,26H
InChIKeyFHTFLOTXXNWRGB-UHFFFAOYSA-N
XLogP2.14
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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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Related Compounds

2-tert-butyl-8-hydroxynaphthalene-1,4-dione
CID 14866885
8-hydroxy-2-(1-methylindol-3-yl)naphthalene-1,4-dione
CID 67881033
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
5-hydroxy-2-(3-iodophenyl)naphthalene-1,4-dione
CID 164618238
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
2-(4-chlorophenyl)-5-hydroxynaphthalene-1,4-dione
CID 164609710
2-(3,4-dihydroxyphenyl)-5-hydroxynaphthalene-1,4-dione
CID 142635586
2-chloro-5-hydroxynaphthalene-1,4-dione
CID 10353030
1-chloro-5-hydroxyanthracene-9,10-dione
CID 12631756
CID 158452185
CID 158452185
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione?
The IUPAC name of 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione (CID 632371) is 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione.
What is the SMILES notation for 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione?
The canonical SMILES for 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione is O=C1C(=O)c2cccc(O)c2C(O)=C1C1=CC(=O)c2cccc(O)c2C1=O.
What is the InChIKey of 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione?
The InChIKey is FHTFLOTXXNWRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10O7/c21-11-5-1-3-8-13(23)7-10(17(24)14(8)11)16-19(26)15-9(18(25)20(16)27)4-2-6-12(15)22/h1-7,21-22,26H.
What are the key properties of 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione?
4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione has a molecular weight of 362.29 g/mol, XLogP of 2.14, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-(8-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,2-dione is sourced from PubChem (CID 632371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).