(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate

C17H14O8 — CID 71505385

IUPAC(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate
SMILESCC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(O)c1OC(C)=O
InChIInChI=1S/C17H14O8/c1-8(18)23-12-6-4-5-11-7-13(24-9(2)19)17(25-10(3)20)16(22)14(11)15(12)21/h4-7,22H,1-3H3
InChIKeyHJIVTYBHKLKJSH-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.68
Rot. Bonds3

About (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate

(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate (PubChem CID 71505385) has the molecular formula C17H14O8 and a molecular weight of 346.29 g/mol. Its IUPAC name is (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate.

Molecular Properties

Compound Name(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate
PubChem CID71505385
Molecular FormulaC17H14O8
Molecular Weight346.29 g/mol
Exact Mass346.07
IUPAC Name(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate
SMILESCC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(O)c1OC(C)=O
InChIInChI=1S/C17H14O8/c1-8(18)23-12-6-4-5-11-7-13(24-9(2)19)17(25-10(3)20)16(22)14(11)15(12)21/h4-7,22H,1-3H3
InChIKeyHJIVTYBHKLKJSH-UHFFFAOYSA-N
XLogP1.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

(7-hydroxynaphthalen-1-yl) acetate
CID 130034551
(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
CID 15933448
(6-methylnaphthalen-1-yl) acetate
CID 14143439
(7-methylnaphthalen-1-yl) acetate
CID 14143437
(9-ethenylanthracen-1-yl) acetate
CID 87197961
(2,6-dihydroxyphenyl) acetate
CID 19910305
triphenylen-1-yl acetate
CID 87276472
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
[1,2,3-tris(chlorosulfonyl)pyren-4-yl] acetate
CID 18764864
[2-[[2-acetyloxy-3-[bis(2-acetyloxyphenyl)methyl]phenyl]-(2-acetyloxyphenyl)methyl]phenyl] acetate
CID 59317424
(2-acetyloxy-3-fluorophenyl) acetate
CID 540078
(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408

Frequently Asked Questions

What is the IUPAC name of (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate?
The IUPAC name of (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate (CID 71505385) is (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate.
What is the SMILES notation for (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate?
The canonical SMILES for (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate is CC(=O)Oc1cc2cccc(OC(C)=O)c(=O)c2c(O)c1OC(C)=O.
What is the InChIKey of (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate?
The InChIKey is HJIVTYBHKLKJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O8/c1-8(18)23-12-6-4-5-11-7-13(24-9(2)19)17(25-10(3)20)16(22)14(11)15(12)21/h4-7,22H,1-3H3.
What are the key properties of (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate?
(2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate has a molecular weight of 346.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diacetyloxy-4-hydroxy-5-oxobenzo[7]annulen-6-yl) acetate is sourced from PubChem (CID 71505385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).