2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid

C16H14O8 — CID 91552092

IUPAC2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCC(=O)Oc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1OC(C)=O
InChIInChI=1S/C16H14O8/c1-7-10-4-5-12(22-8(2)17)15(23-9(3)18)14(10)24-16(21)11(7)6-13(19)20/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyHGQUIRLVMRTYGZ-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.58
Rot. Bonds4

About 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid

2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid (PubChem CID 91552092) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
PubChem CID91552092
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
SMILESCC(=O)Oc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1OC(C)=O
InChIInChI=1S/C16H14O8/c1-7-10-4-5-12(22-8(2)17)15(23-9(3)18)14(10)24-16(21)11(7)6-13(19)20/h4-5H,6H2,1-3H3,(H,19,20)
InChIKeyHGQUIRLVMRTYGZ-UHFFFAOYSA-N
XLogP1.58
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
2-[4,8-dimethyl-7-(3-methylbut-2-enoxy)-2-oxochromen-3-yl]acetate
CID 7083781
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide
CID 4868951
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 163607907
methyl 2-(3-ethyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 889370

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid (CID 91552092) is 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid is CC(=O)Oc1ccc2c(C)c(CC(=O)O)c(=O)oc2c1OC(C)=O.
What is the InChIKey of 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid?
The InChIKey is HGQUIRLVMRTYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-7-10-4-5-12(22-8(2)17)15(23-9(3)18)14(10)24-16(21)11(7)6-13(19)20/h4-5H,6H2,1-3H3,(H,19,20).
What are the key properties of 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid?
2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid has a molecular weight of 334.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 91552092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).