[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate

C13H16O4 — CID 138981327

IUPAC[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)OC1
InChIInChI=1S/C13H16O4/c1-8-11-6-10(15)4-5-13(11,3)16-7-12(8)17-9(2)14/h4-5,11H,6-7H2,1-3H3/t11-,13-/m0/s1
InChIKeyURJVLRGNRCYSAS-AAEUAGOBSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds1

About [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate

[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate (PubChem CID 138981327) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
PubChem CID138981327
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)OC1
InChIInChI=1S/C13H16O4/c1-8-11-6-10(15)4-5-13(11,3)16-7-12(8)17-9(2)14/h4-5,11H,6-7H2,1-3H3/t11-,13-/m0/s1
InChIKeyURJVLRGNRCYSAS-AAEUAGOBSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate 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

[(1Z)-1-[(3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482026
[(1Z)-1-[(3aS,7aR)-7-methoxy-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102482037
[(4aR,8aS)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 138982807
7-(2-Ethoxyethoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,11-tetraene-2,4-dione
CID 139316030
methyl (E)-3-(4-acetyl-3,5-dimethyl-2,3-dihydrofuran-2-yl)prop-2-enoate
CID 12717501
[(1Z)-1-[(3aR,7aR)-7a-ethyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 72164780
[(4aR,8aR)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate
CID 72164903
[(4aS,8aR)-4a-methoxy-1-methyl-7-oxo-3,4,8,8a-tetrahydronaphthalen-2-yl] acetate
CID 72164904
(4aS)-8-methyl-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
CID 101333291
[(1Z)-1-[(3aR,7aR)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-3-ylidene]ethyl] acetate
CID 102444104
ethyl (3aS,7aS)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-2-carboxylate
CID 177560340

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate (CID 138981327) is [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate is CC(=O)OC1=C(C)[C@@H]2CC(=O)C=C[C@]2(C)OC1.
What is the InChIKey of [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is URJVLRGNRCYSAS-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-11-6-10(15)4-5-13(11,3)16-7-12(8)17-9(2)14/h4-5,11H,6-7H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate?
[(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4,8a-dimethyl-6-oxo-4a,5-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 138981327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).