(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate

C21H14O6 — CID 71322344

IUPAC(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
SMILESCC(=O)Oc1c2ccccc2c(OC(C)=O)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C21H14O6/c1-11(22)25-19-13-7-3-4-8-14(13)20(26-12(2)23)21-17(19)18(24)15-9-5-6-10-16(15)27-21/h3-10H,1-2H3
InChIKeyJZSSYAPFBJSIQA-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.95
Rot. Bonds2

About (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate

(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate (PubChem CID 71322344) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
PubChem CID71322344
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate
SMILESCC(=O)Oc1c2ccccc2c(OC(C)=O)c2c(=O)c3ccccc3oc12
InChIInChI=1S/C21H14O6/c1-11(22)25-19-13-7-3-4-8-14(13)20(26-12(2)23)21-17(19)18(24)15-9-5-6-10-16(15)27-21/h3-10H,1-2H3
InChIKeyJZSSYAPFBJSIQA-UHFFFAOYSA-N
XLogP3.95
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1,2,4-trimethoxyxanthen-9-one
CID 5386265
dibenzofuran-1-yl acetate
CID 14227245
[2-acetyloxy-3-(3-acetyloxy-4-oxochromen-2-yl)phenyl] acetate
CID 134303208
(4-oxochromen-2-yl) acetate
CID 119083337
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858
3,4-dihydroxy-1,2-dimethylxanthen-9-one
CID 172645694
(2-acetyl-9-acetyloxybenzo[f][1]benzofuran-4-yl) acetate
CID 66546825
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
[3-(2-methylbut-3-en-2-yl)-2-oxochromen-4-yl] acetate
CID 13090082
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
1-hydroxy-3-methoxy-2,4-dimethylxanthen-9-one
CID 86028059

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate?
The IUPAC name of (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate (CID 71322344) is (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate.
What is the SMILES notation for (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate?
The canonical SMILES for (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate is CC(=O)Oc1c2ccccc2c(OC(C)=O)c2c(=O)c3ccccc3oc12.
What is the InChIKey of (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate?
The InChIKey is JZSSYAPFBJSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c1-11(22)25-19-13-7-3-4-8-14(13)20(26-12(2)23)21-17(19)18(24)15-9-5-6-10-16(15)27-21/h3-10H,1-2H3.
What are the key properties of (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate?
(6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate has a molecular weight of 362.34 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-12-oxobenzo[b]xanthen-11-yl) acetate is sourced from PubChem (CID 71322344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).