diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate

C16H26O5 — CID 11220243

IUPACdiethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@H](COC2(C)C)C1
InChIInChI=1S/C16H26O5/c1-5-19-13(17)16(14(18)20-6-2)8-7-12-11(9-16)10-21-15(12,3)4/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyAVLWUVJIMJSDFY-RYUDHWBXSA-N
MW298.38 g/mol
LogP2.32
Rot. Bonds4

About diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate

diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate (PubChem CID 11220243) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate
PubChem CID11220243
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namediethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@H](COC2(C)C)C1
InChIInChI=1S/C16H26O5/c1-5-19-13(17)16(14(18)20-6-2)8-7-12-11(9-16)10-21-15(12,3)4/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyAVLWUVJIMJSDFY-RYUDHWBXSA-N
XLogP2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate 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

methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242
(3R,4S)-di-tert-butyl 4-formyl-3-isopropylcyclohexane-1,1-dicarboxylate
CID 127053522
methyl (3aS,5R,7aR)-5-[(2R)-4-iodobutan-2-yl]-3a-methyl-1,4-dioxo-3,6,7,7a-tetrahydro-2-benzofuran-5-carboxylate
CID 168330633
tert-butyl (3aS,4S,7aR)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-carboxylate
CID 168333441
methyl 2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(2-methoxy-2-oxoethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetate
CID 10813461
Hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
CID 59066871
tert-butyl (3R,3aR,4S,5R,6S,7aR)-5-(2-acetyloxyethyl)-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-carboxylate
CID 145791204
[(2S)-2-[(5S,6R,9S)-9-methyl-3,10-dioxo-2-oxaspiro[4.5]decan-6-yl]propyl] 2,2-dimethylpropanoate
CID 11416079
ethyl 1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-carboxylate
CID 13462452
methyl (1R,2R,5R)-2-[(3aR,7aR)-7,7-dimethyl-1-oxo-4,5,6,7a-tetrahydro-3H-2-benzofuran-3a-yl]-5-(1-ethoxy-1-oxopropan-2-yl)cyclohexane-1-carboxylate
CID 101079488
diethyl 2-[(1R,2R,5R)-5-tert-butyl-2-ethoxycarbonylcyclohexyl]propanedioate
CID 101666961
diethyl (3aS,7S,7aS)-7-formyl-3,3a,5,6,7,7a-hexahydro-2H-1-benzofuran-4,4-dicarboxylate
CID 101769252

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate?
The IUPAC name of diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate (CID 11220243) is diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC[C@H]2[C@H](COC2(C)C)C1.
What is the InChIKey of diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate?
The InChIKey is AVLWUVJIMJSDFY-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H26O5/c1-5-19-13(17)16(14(18)20-6-2)8-7-12-11(9-16)10-21-15(12,3)4/h11-12H,5-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate?
diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,7aS)-1,1-dimethyl-3,3a,4,6,7,7a-hexahydro-2-benzofuran-5,5-dicarboxylate is sourced from PubChem (CID 11220243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).