4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C13H14O5 — CID 119027399

IUPAC4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)Oc2ccc(C)cc21
InChIInChI=1S/C13H14O5/c1-7-3-4-10-9(5-7)11(17-8(2)14)6-12(18-10)13(15)16/h3-5,11-12H,6H2,1-2H3,(H,15,16)
InChIKeyFGLWQVGFSOBBLX-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.83
Rot. Bonds2

About 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid

4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 119027399) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID119027399
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCC(=O)OC1CC(C(=O)O)Oc2ccc(C)cc21
InChIInChI=1S/C13H14O5/c1-7-3-4-10-9(5-7)11(17-8(2)14)6-12(18-10)13(15)16/h3-5,11-12H,6H2,1-2H3,(H,15,16)
InChIKeyFGLWQVGFSOBBLX-UHFFFAOYSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyloxy-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 119027398
[(4R)-6-methyl-3,4-dihydro-2H-chromen-4-yl] acetate
CID 102427933
(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
(10-acetyloxy-6,14-dimethyl-2-tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaenyl) acetate
CID 4055527
(7-methyl-4-oxo-2,3-dihydro-1,5-benzodioxepin-3-yl) acetate
CID 102597094
7-methyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 16643032
[(2R,4R)-1-(4-bromobenzoyl)-2,6-dimethyl-3,4-dihydro-2H-quinolin-4-yl] acetate
CID 7343258
(2R,4R)-2,6-dimethyl-3,4-dihydro-2H-chromen-4-ol
CID 124573509
(2R,4R)-2,4,6-trimethyl-3,4-dihydro-2H-chromene
CID 126699254
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 173096627
1-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 117201759
(7-bromo-5-methyl-2,3-dihydro-1-benzofuran-3-yl) acetate
CID 176973230

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 119027399) is 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is CC(=O)OC1CC(C(=O)O)Oc2ccc(C)cc21.
What is the InChIKey of 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is FGLWQVGFSOBBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-3-4-10-9(5-7)11(17-8(2)14)6-12(18-10)13(15)16/h3-5,11-12H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 119027399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).