(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione

C16H18O4 — CID 53324237

IUPAC(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc2c(c1)C(=O)C1O[C@H](C)C(C)(C)C1C2=O
InChIInChI=1S/C16H18O4/c1-8-16(2,3)12-13(17)10-6-5-9(19-4)7-11(10)14(18)15(12)20-8/h5-8,12,15H,1-4H3/t8-,12?,15?/m1/s1
InChIKeyAWHRZPYMXDYJBL-HOKWILEXSA-N
MW274.32 g/mol
LogP2.50
Rot. Bonds1

About (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione

(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 53324237) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
PubChem CID53324237
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCOc1ccc2c(c1)C(=O)C1O[C@H](C)C(C)(C)C1C2=O
InChIInChI=1S/C16H18O4/c1-8-16(2,3)12-13(17)10-6-5-9(19-4)7-11(10)14(18)15(12)20-8/h5-8,12,15H,1-4H3/t8-,12?,15?/m1/s1
InChIKeyAWHRZPYMXDYJBL-HOKWILEXSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione (CID 53324237) is (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione is COc1ccc2c(c1)C(=O)C1O[C@H](C)C(C)(C)C1C2=O.
What is the InChIKey of (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is AWHRZPYMXDYJBL-HOKWILEXSA-N. The full InChI is InChI=1S/C16H18O4/c1-8-16(2,3)12-13(17)10-6-5-9(19-4)7-11(10)14(18)15(12)20-8/h5-8,12,15H,1-4H3/t8-,12?,15?/m1/s1.
What are the key properties of (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
(2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 274.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-methoxy-2,3,3-trimethyl-3a,9a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 53324237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).