(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate

C16H14O8 — CID 13167346

IUPAC(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
SMILESCC(=O)OCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
InChIInChI=1S/C16H14O8/c1-8(17)21-7-11-4-15(20)24-14-6-12(22-9(2)18)5-13(16(11)14)23-10(3)19/h4-6H,7H2,1-3H3
InChIKeyBIGQBJODSXLOAH-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.71
Rot. Bonds4

About (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate

(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate (PubChem CID 13167346) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate.

Molecular Properties

Compound Name(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
PubChem CID13167346
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate
SMILESCC(=O)OCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12
InChIInChI=1S/C16H14O8/c1-8(17)21-7-11-4-15(20)24-14-6-12(22-9(2)18)5-13(16(11)14)23-10(3)19/h4-6H,7H2,1-3H3
InChIKeyBIGQBJODSXLOAH-UHFFFAOYSA-N
XLogP1.71
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5,7-dimethoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate;ethane
CID 142122957
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(1-acetyloxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) acetate
CID 854332
(7-fluoro-2-oxochromen-4-yl)methyl acetate
CID 75366699
[1-acetyloxy-7-(bromomethyl)-9-oxoxanthen-3-yl] acetate
CID 10982355
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
(2-acetyloxyphenyl)methyl acetate
CID 10889107
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[2-(3-acetyloxy-4-methoxyphenyl)-5-methoxy-4-oxochromen-7-yl] acetate
CID 163008395
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050
2-[5-(carboxymethoxy)-4-methyl-2-oxochromen-7-yl]oxyacetic acid
CID 677583

Frequently Asked Questions

What is the IUPAC name of (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate?
The IUPAC name of (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate (CID 13167346) is (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate.
What is the SMILES notation for (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate?
The canonical SMILES for (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate is CC(=O)OCc1cc(=O)oc2cc(OC(C)=O)cc(OC(C)=O)c12.
What is the InChIKey of (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate?
The InChIKey is BIGQBJODSXLOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-8(17)21-7-11-4-15(20)24-14-6-12(22-9(2)18)5-13(16(11)14)23-10(3)19/h4-6H,7H2,1-3H3.
What are the key properties of (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate?
(5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate has a molecular weight of 334.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-diacetyloxy-2-oxochromen-4-yl)methyl acetate is sourced from PubChem (CID 13167346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).