(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate

C18H14O6 — CID 71397936

IUPAC(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
SMILESCC(=O)Oc1ccc2oc3c(C)c(OC(C)=O)ccc3c(=O)c2c1
InChIInChI=1S/C18H14O6/c1-9-15(23-11(3)20)7-5-13-17(21)14-8-12(22-10(2)19)4-6-16(14)24-18(9)13/h4-8H,1-3H3
InChIKeyJDSCRBBZLJIYSE-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.11
Rot. Bonds2

About (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate

(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate (PubChem CID 71397936) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
PubChem CID71397936
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
SMILESCC(=O)Oc1ccc2oc3c(C)c(OC(C)=O)ccc3c(=O)c2c1
InChIInChI=1S/C18H14O6/c1-9-15(23-11(3)20)7-5-13-17(21)14-8-12(22-10(2)19)4-6-16(14)24-18(9)13/h4-8H,1-3H3
InChIKeyJDSCRBBZLJIYSE-UHFFFAOYSA-N
XLogP3.11
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.11
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

(4-methyl-2-oxo-3-phenylchromen-6-yl) acetate
CID 7198791
[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1386919
(12-oxobenzo[a]xanthen-10-yl) acetate
CID 135193706
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(8,9-diacetyloxy-6-oxo-[1]benzofuro[3,2-c]chromen-3-yl) acetate;hydrobromide
CID 90484364
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
(6-methyl-7-propanoyloxydibenzofuran-3-yl) 2-methylprop-2-enoate
CID 170050512
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346
(4-oxochromen-6-yl) acetate
CID 119082318
[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
CID 885289

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate?
The IUPAC name of (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate (CID 71397936) is (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate.
What is the SMILES notation for (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate?
The canonical SMILES for (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate is CC(=O)Oc1ccc2oc3c(C)c(OC(C)=O)ccc3c(=O)c2c1.
What is the InChIKey of (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate?
The InChIKey is JDSCRBBZLJIYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-9-15(23-11(3)20)7-5-13-17(21)14-8-12(22-10(2)19)4-6-16(14)24-18(9)13/h4-8H,1-3H3.
What are the key properties of (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate?
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate has a molecular weight of 326.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate is sourced from PubChem (CID 71397936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).