(6-acetyl-2,2-dimethylchromen-5-yl) acetate

C15H16O4 — CID 162951359

IUPAC(6-acetyl-2,2-dimethylchromen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3
InChIKeySHZKOKMCMINUAK-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.00
Rot. Bonds2

About (6-acetyl-2,2-dimethylchromen-5-yl) acetate

(6-acetyl-2,2-dimethylchromen-5-yl) acetate (PubChem CID 162951359) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (6-acetyl-2,2-dimethylchromen-5-yl) acetate.

Molecular Properties

Compound Name(6-acetyl-2,2-dimethylchromen-5-yl) acetate
PubChem CID162951359
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(6-acetyl-2,2-dimethylchromen-5-yl) acetate
SMILESCC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2
InChIInChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3
InChIKeySHZKOKMCMINUAK-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(3E,5Z)-1-(5-methoxy-2,2-dimethylchromen-6-yl)-3,6-dimethylocta-3,5,7-trien-1-one
CID 130368831
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180
[2-acetyl-4-[(8-acetyl-5,7-diacetyloxy-2,2-dimethylchromen-6-yl)methyl]-3-acetyloxy-5-methoxy-6-methylphenyl] acetate
CID 44593368
4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
(6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-12-ium-7-yl) acetate perchlorate
CID 6453629
1-(5-methoxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)butan-1-one
CID 118199588
[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
CID 163028461
N-(1,3-dimethylindazol-6-yl)-5-methoxy-2,2-dimethylchromene-6-carboxamide
CID 171514386
1-(5-hydroxy-2,2-dimethylchromen-6-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 118199612
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The IUPAC name of (6-acetyl-2,2-dimethylchromen-5-yl) acetate (CID 162951359) is (6-acetyl-2,2-dimethylchromen-5-yl) acetate.
What is the SMILES notation for (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The canonical SMILES for (6-acetyl-2,2-dimethylchromen-5-yl) acetate is CC(=O)Oc1c(C(C)=O)ccc2c1C=CC(C)(C)O2.
What is the InChIKey of (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
The InChIKey is SHZKOKMCMINUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(16)11-5-6-13-12(14(11)18-10(2)17)7-8-15(3,4)19-13/h5-8H,1-4H3.
What are the key properties of (6-acetyl-2,2-dimethylchromen-5-yl) acetate?
(6-acetyl-2,2-dimethylchromen-5-yl) acetate has a molecular weight of 260.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-2,2-dimethylchromen-5-yl) acetate is sourced from PubChem (CID 162951359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).