(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate

C12H16O4 — CID 572901

IUPAC(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=CC2(C)C(=O)OCC12C
InChIInChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3
InChIKeyYLKOYDKMJDLRQR-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds1

About (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate

(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate (PubChem CID 572901) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate.

Molecular Properties

Compound Name(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
PubChem CID572901
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate
SMILESCC(=O)OC1CC=CC2(C)C(=O)OCC12C
InChIInChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3
InChIKeyYLKOYDKMJDLRQR-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 101251213
CID 101251213
CID 277477
CID 277477
CID 41054
CID 41054
CID 19888184
CID 19888184
CID 12164541
CID 12164541
CID 12164542
CID 12164542
CID 12715004
CID 12715004
CID 71345191
CID 71345191
CID 134980620
CID 134980620
CID 134988145
CID 134988145
CID 134992227
CID 134992227
CID 155292869
CID 155292869

Frequently Asked Questions

What is the IUPAC name of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The IUPAC name of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate (CID 572901) is (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate.
What is the SMILES notation for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The canonical SMILES for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate is CC(=O)OC1CC=CC2(C)C(=O)OCC12C.
What is the InChIKey of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
The InChIKey is YLKOYDKMJDLRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(13)16-9-5-4-6-11(2)10(14)15-7-12(9,11)3/h4,6,9H,5,7H2,1-3H3.
What are the key properties of (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate?
(3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,7a-dimethyl-1-oxo-4,5-dihydro-3H-2-benzofuran-4-yl) acetate is sourced from PubChem (CID 572901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).