benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate

C21H24O4 — CID 11573669

IUPACbenzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C21H24O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+/m1/s1
InChIKeyFNBAFCGRPFLZBV-PYJZQUQOSA-N
MW340.42 g/mol
LogP3.65
Rot. Bonds3

About benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate

benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate (PubChem CID 11573669) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate
PubChem CID11573669
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebenzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C21H24O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+/m1/s1
InChIKeyFNBAFCGRPFLZBV-PYJZQUQOSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate 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 benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate?
The IUPAC name of benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate (CID 11573669) is benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate.
What is the SMILES notation for benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate?
The canonical SMILES for benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate is C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate?
The InChIKey is FNBAFCGRPFLZBV-PYJZQUQOSA-N. The full InChI is InChI=1S/C21H24O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+/m1/s1.
What are the key properties of benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate?
benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3aR,8aS,9S,9aR)-1-methyl-3-oxo-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxylate is sourced from PubChem (CID 11573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).