ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C17H26O6 — CID 71730025

IUPACditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)8-10-11(18)21-16(10,7)9-17/h10H,8-9H2,1-7H3/t10-,16-/m1/s1
InChIKeySOSYJADTFNBMOF-QLJPJBMISA-N
MW326.39 g/mol
LogP2.38
Rot. Bonds2

About ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71730025) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71730025
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nameditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)8-10-11(18)21-16(10,7)9-17/h10H,8-9H2,1-7H3/t10-,16-/m1/s1
InChIKeySOSYJADTFNBMOF-QLJPJBMISA-N
XLogP2.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate 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 ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71730025) is ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O[C@]2(C)C1.
What is the InChIKey of ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is SOSYJADTFNBMOF-QLJPJBMISA-N. The full InChI is InChI=1S/C17H26O6/c1-14(2,3)22-12(19)17(13(20)23-15(4,5)6)8-10-11(18)21-16(10,7)9-17/h10H,8-9H2,1-7H3/t10-,16-/m1/s1.
What are the key properties of ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71730025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).