2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione

C20H16O8 — CID 14077328

IUPAC2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
SMILESCC(=O)CCC1c2c(O)cc3c(c2OC1O)C(=O)c1c(O)cc(O)cc1C3=O
InChIInChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(24)6-11-16(19(15)28-20(9)27)18(26)14-10(17(11)25)4-8(22)5-12(14)23/h4-6,9,20,22-24,27H,2-3H2,1H3
InChIKeyCQHLQVWKORQOPA-UHFFFAOYSA-N
MW384.34 g/mol
LogP1.74
Rot. Bonds3

About 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione

2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione (PubChem CID 14077328) has the molecular formula C20H16O8 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione.

Molecular Properties

Compound Name2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
PubChem CID14077328
Molecular FormulaC20H16O8
Molecular Weight384.34 g/mol
Exact Mass384.08
IUPAC Name2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
SMILESCC(=O)CCC1c2c(O)cc3c(c2OC1O)C(=O)c1c(O)cc(O)cc1C3=O
InChIInChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(24)6-11-16(19(15)28-20(9)27)18(26)14-10(17(11)25)4-8(22)5-12(14)23/h4-6,9,20,22-24,27H,2-3H2,1H3
InChIKeyCQHLQVWKORQOPA-UHFFFAOYSA-N
XLogP1.74
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione?
The IUPAC name of 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione (CID 14077328) is 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione.
What is the SMILES notation for 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione?
The canonical SMILES for 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione is CC(=O)CCC1c2c(O)cc3c(c2OC1O)C(=O)c1c(O)cc(O)cc1C3=O.
What is the InChIKey of 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione?
The InChIKey is CQHLQVWKORQOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(24)6-11-16(19(15)28-20(9)27)18(26)14-10(17(11)25)4-8(22)5-12(14)23/h4-6,9,20,22-24,27H,2-3H2,1H3.
What are the key properties of 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione?
2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione has a molecular weight of 384.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione is sourced from PubChem (CID 14077328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).