1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate

C16H16O7 — CID 15061191

IUPAC1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate
SMILESCOC1=CC(=O)c2c(cc(OC)c(C(C)OC(C)=O)c2O)C1=O
InChIInChI=1S/C16H16O7/c1-7(23-8(2)17)13-11(21-3)5-9-14(16(13)20)10(18)6-12(22-4)15(9)19/h5-7,20H,1-4H3
InChIKeySNIIQTSBSNAYGY-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.93
Rot. Bonds4

About 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate

1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate (PubChem CID 15061191) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate
PubChem CID15061191
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate
SMILESCOC1=CC(=O)c2c(cc(OC)c(C(C)OC(C)=O)c2O)C1=O
InChIInChI=1S/C16H16O7/c1-7(23-8(2)17)13-11(21-3)5-9-14(16(13)20)10(18)6-12(22-4)15(9)19/h5-7,20H,1-4H3
InChIKeySNIIQTSBSNAYGY-UHFFFAOYSA-N
XLogP1.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate 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 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate?
The IUPAC name of 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate (CID 15061191) is 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate.
What is the SMILES notation for 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate?
The canonical SMILES for 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate is COC1=CC(=O)c2c(cc(OC)c(C(C)OC(C)=O)c2O)C1=O.
What is the InChIKey of 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate?
The InChIKey is SNIIQTSBSNAYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-7(23-8(2)17)13-11(21-3)5-9-14(16(13)20)10(18)6-12(22-4)15(9)19/h5-7,20H,1-4H3.
What are the key properties of 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate?
1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate has a molecular weight of 320.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl acetate is sourced from PubChem (CID 15061191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).