methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate

C11H16O4 — CID 102120144

IUPACmethyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C11H16O4/c1-11-6-4-3-5-7(11)8(9(12)14-2)10(13)15-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m0/s1
InChIKeyTYZMZMMCLWRPAY-LAEOZQHASA-N
MW212.24 g/mol
LogP1.28
Rot. Bonds1

About methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate

methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate (PubChem CID 102120144) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
PubChem CID102120144
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C11H16O4/c1-11-6-4-3-5-7(11)8(9(12)14-2)10(13)15-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m0/s1
InChIKeyTYZMZMMCLWRPAY-LAEOZQHASA-N
XLogP1.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate 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

(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 23270776
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
CID 1426622
methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 597176
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
dimethyl (1S,2R,4R,5S)-3,6-dioxobicyclo[2.2.2]octane-2,5-dicarboxylate
CID 98538878
methyl 4a,8,8-trimethyl-3-oxo-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2-carboxylate
CID 22074103
methyl (3R,4S)-4-(2,2-dimethoxyethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 15818515
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 123222610
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
CID 10609055
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate (CID 102120144) is methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate is COC(=O)[C@H]1C(=O)O[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate?
The InChIKey is TYZMZMMCLWRPAY-LAEOZQHASA-N. The full InChI is InChI=1S/C11H16O4/c1-11-6-4-3-5-7(11)8(9(12)14-2)10(13)15-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m0/s1.
What are the key properties of methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate?
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 102120144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).