tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate

C18H26O5 — CID 56640757

IUPACtert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCC(C)(C)C[C@@]12C=CC(=O)C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C(=O)O2
InChIInChI=1S/C18H26O5/c1-16(2,3)10-18-8-7-11(19)9-12(18)13(15(21)23-18)14(20)22-17(4,5)6/h7-8,12-13H,9-10H2,1-6H3/t12-,13+,18+/m1/s1
InChIKeyXUSWPLBIMQGVMB-VBHSOAQHSA-N
MW322.40 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate

tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (PubChem CID 56640757) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
PubChem CID56640757
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate
SMILESCC(C)(C)C[C@@]12C=CC(=O)C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C(=O)O2
InChIInChI=1S/C18H26O5/c1-16(2,3)10-18-8-7-11(19)9-12(18)13(15(21)23-18)14(20)22-17(4,5)6/h7-8,12-13H,9-10H2,1-6H3/t12-,13+,18+/m1/s1
InChIKeyXUSWPLBIMQGVMB-VBHSOAQHSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The IUPAC name of tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate (CID 56640757) is tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The canonical SMILES for tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is CC(C)(C)C[C@@]12C=CC(=O)C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C(=O)O2.
What is the InChIKey of tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
The InChIKey is XUSWPLBIMQGVMB-VBHSOAQHSA-N. The full InChI is InChI=1S/C18H26O5/c1-16(2,3)10-18-8-7-11(19)9-12(18)13(15(21)23-18)14(20)22-17(4,5)6/h7-8,12-13H,9-10H2,1-6H3/t12-,13+,18+/m1/s1.
What are the key properties of tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate?
tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aR,7aR)-7a-(2,2-dimethylpropyl)-2,5-dioxo-3a,4-dihydro-3H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 56640757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).